REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3g17_1_D DATA FIRST_RESID 4 DATA SEQUENCE SVAIIGPGAV GTTIAYELQQ SLPHTTLIGR HAKTITYYTV PHAPAQDIVV DATA SEQUENCE KGYEDVTNTF DVIIIAVKTH QLDAVIPHLT YLAHEDTLII LAQNGYGQLE DATA SEQUENCE HIPFKNVCQA VVYISGQKKG DVVTHFRDYQ LRIQDNALTR QFRDLVQDSQ DATA SEQUENCE IDIVLEANIQ QAIWYKLLVN LGINSITALG RQTVAIMHNP EIRILCRQLL DATA SEQUENCE LDGCRVAQAE GLNFSEQTVD TIMTIYQGYP DEMGTSMYYD IVHQQPLEVE DATA SEQUENCE AIQGFIYRRA REHNLDTPYL DTIYSFLRAY QQNEGHH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.769 174.600 0.281 0.000 1.055 4 S CA 0.000 58.336 58.200 0.227 0.000 1.107 4 S CB 0.000 63.299 63.200 0.165 0.000 0.593 5 V N 3.157 123.244 119.914 0.287 0.000 2.686 5 V HA 0.938 5.058 4.120 0.001 0.000 0.306 5 V C 0.319 176.295 176.094 -0.196 0.000 1.065 5 V CA -0.079 62.263 62.300 0.070 0.000 0.894 5 V CB 1.543 33.420 31.823 0.090 0.000 1.004 5 V HN 1.333 nan 8.190 nan 0.000 0.424 6 A N 4.818 127.276 122.820 -0.603 0.000 2.356 6 A HA 0.995 5.316 4.320 0.001 0.000 0.323 6 A C -1.164 176.151 177.584 -0.450 0.000 1.119 6 A CA -0.573 50.952 52.037 -0.853 0.000 0.790 6 A CB 1.290 19.300 19.000 -1.650 0.000 1.273 6 A HN 0.703 nan 8.150 nan 0.000 0.452 7 I N 1.463 121.826 120.570 -0.345 0.000 2.418 7 I HA 0.381 4.551 4.170 0.001 0.000 0.287 7 I C -0.659 175.321 176.117 -0.229 0.000 1.008 7 I CA 0.159 61.319 61.300 -0.234 0.000 1.104 7 I CB 1.699 39.603 38.000 -0.160 0.000 1.264 7 I HN 0.481 nan 8.210 nan 0.000 0.438 8 I N 5.654 126.108 120.570 -0.193 0.000 2.354 8 I HA 0.695 4.865 4.170 0.001 0.000 0.292 8 I C 0.375 176.410 176.117 -0.136 0.000 0.989 8 I CA -0.382 60.814 61.300 -0.173 0.000 1.188 8 I CB 1.469 39.413 38.000 -0.092 0.000 1.342 8 I HN 0.779 nan 8.210 nan 0.000 0.457 9 G N 7.318 116.026 108.800 -0.154 0.000 2.768 9 G HA2 -0.062 3.898 3.960 0.001 0.000 0.666 9 G HA3 -0.062 3.898 3.960 0.001 0.000 0.666 9 G C -2.634 172.201 174.900 -0.109 0.000 1.162 9 G CA -0.991 44.039 45.100 -0.116 0.000 1.226 9 G HN 0.462 nan 8.290 nan 0.000 0.535 10 P HA 0.278 nan 4.420 nan 0.000 0.220 10 P C 1.119 178.383 177.300 -0.060 0.000 1.778 10 P CA 0.794 63.841 63.100 -0.089 0.000 0.912 10 P CB 0.384 32.027 31.700 -0.094 0.000 1.861 11 G N 0.504 109.272 108.800 -0.054 0.000 2.543 11 G HA2 0.395 4.356 3.960 0.001 0.000 0.267 11 G HA3 0.395 4.356 3.960 0.001 0.000 0.267 11 G C 1.161 176.046 174.900 -0.025 0.000 1.406 11 G CA 0.068 45.146 45.100 -0.037 0.000 1.048 11 G HN 0.150 nan 8.290 nan 0.000 0.548 12 A N -1.407 121.398 122.820 -0.025 0.000 1.858 12 A HA -0.001 4.320 4.320 0.001 0.000 0.216 12 A C 2.535 180.129 177.584 0.018 0.000 1.190 12 A CA 2.259 54.287 52.037 -0.015 0.000 0.617 12 A CB -0.866 18.091 19.000 -0.072 0.000 0.827 12 A HN 0.481 nan 8.150 nan 0.000 0.443 13 V N -0.130 119.784 119.914 0.000 0.000 2.307 13 V HA -0.143 3.977 4.120 0.001 0.000 0.245 13 V C 2.857 178.951 176.094 -0.001 0.000 1.045 13 V CA 1.957 64.265 62.300 0.013 0.000 1.024 13 V CB -1.560 30.260 31.823 -0.005 0.000 0.651 13 V HN 0.611 nan 8.190 nan 0.000 0.449 14 G N -0.270 108.510 108.800 -0.033 0.000 2.440 14 G HA2 -0.251 3.710 3.960 0.001 0.000 0.218 14 G HA3 -0.251 3.710 3.960 0.001 0.000 0.218 14 G C 1.691 176.545 174.900 -0.076 0.000 1.154 14 G CA 1.656 46.720 45.100 -0.059 0.000 0.767 14 G HN 0.483 nan 8.290 nan 0.000 0.552 15 T N 0.714 115.222 114.554 -0.076 0.000 2.777 15 T HA -0.084 4.266 4.350 0.001 0.000 0.266 15 T C 2.617 177.157 174.700 -0.267 0.000 1.040 15 T CA 1.673 63.685 62.100 -0.146 0.000 1.141 15 T CB -0.476 68.340 68.868 -0.086 0.000 0.868 15 T HN 0.265 nan 8.240 nan 0.000 0.444 16 T N 2.253 116.736 114.554 -0.118 0.000 2.708 16 T HA 0.008 4.358 4.350 0.001 0.000 0.266 16 T C 1.992 176.680 174.700 -0.020 0.000 1.037 16 T CA 1.001 63.068 62.100 -0.055 0.000 1.146 16 T CB -0.452 68.518 68.868 0.171 0.000 0.865 16 T HN 0.308 nan 8.240 nan 0.000 0.435 17 I N 1.246 121.819 120.570 0.004 0.000 2.163 17 I HA -0.213 3.957 4.170 0.001 0.000 0.243 17 I C 2.901 178.992 176.117 -0.043 0.000 1.085 17 I CA 1.220 62.529 61.300 0.014 0.000 1.347 17 I CB -0.505 37.510 38.000 0.025 0.000 1.044 17 I HN 0.199 nan 8.210 nan 0.000 0.408 18 A N 0.244 123.013 122.820 -0.085 0.000 1.858 18 A HA -0.297 4.023 4.320 0.001 0.000 0.216 18 A C 2.316 179.816 177.584 -0.140 0.000 1.190 18 A CA 1.770 53.742 52.037 -0.109 0.000 0.617 18 A CB -1.188 17.740 19.000 -0.120 0.000 0.827 18 A HN 0.522 nan 8.150 nan 0.000 0.443 19 Y N 0.820 120.935 120.300 -0.308 0.000 2.081 19 Y HA -0.244 4.307 4.550 0.001 0.000 0.280 19 Y C 2.373 178.154 175.900 -0.198 0.000 1.163 19 Y CA 2.378 60.281 58.100 -0.328 0.000 1.135 19 Y CB -0.132 37.922 38.460 -0.676 0.000 0.970 19 Y HN 0.326 nan 8.280 nan 0.000 0.498 20 E N 0.340 120.432 120.200 -0.180 0.000 2.110 20 E HA -0.175 4.175 4.350 0.001 0.000 0.193 20 E C 2.363 178.813 176.600 -0.250 0.000 0.988 20 E CA 1.418 57.686 56.400 -0.219 0.000 0.804 20 E CB -0.468 29.162 29.700 -0.116 0.000 0.745 20 E HN 0.565 nan 8.360 nan 0.000 0.458 21 L N 0.370 121.485 121.223 -0.180 0.000 2.109 21 L HA -0.133 4.207 4.340 0.001 0.000 0.207 21 L C 2.505 179.276 176.870 -0.165 0.000 1.086 21 L CA 0.827 55.584 54.840 -0.138 0.000 0.760 21 L CB -0.325 41.698 42.059 -0.059 0.000 0.910 21 L HN 0.106 nan 8.230 nan 0.000 0.437 22 Q N -0.493 119.179 119.800 -0.213 0.000 2.291 22 Q HA -0.215 4.125 4.340 0.001 0.000 0.206 22 Q C 2.220 178.077 176.000 -0.238 0.000 0.976 22 Q CA 0.983 56.660 55.803 -0.210 0.000 0.875 22 Q CB 0.113 28.722 28.738 -0.214 0.000 0.927 22 Q HN 0.463 nan 8.270 nan 0.000 0.450 23 Q N -0.509 119.109 119.800 -0.303 0.000 2.050 23 Q HA -0.130 4.210 4.340 0.001 0.000 0.202 23 Q C 2.132 178.029 176.000 -0.172 0.000 0.980 23 Q CA 1.952 57.602 55.803 -0.256 0.000 0.840 23 Q CB -0.333 28.236 28.738 -0.281 0.000 0.898 23 Q HN 0.425 nan 8.270 nan 0.000 0.424 24 S N -1.229 114.379 115.700 -0.153 0.000 2.492 24 S HA 0.162 4.633 4.470 0.001 0.000 0.218 24 S C 0.949 175.490 174.600 -0.098 0.000 1.016 24 S CA -0.186 57.946 58.200 -0.113 0.000 0.916 24 S CB 0.194 63.335 63.200 -0.098 0.000 0.791 24 S HN 0.186 nan 8.310 nan 0.000 0.513 25 L N 2.694 123.856 121.223 -0.102 0.000 2.502 25 L HA 0.432 4.772 4.340 0.001 0.000 0.247 25 L C -2.064 174.745 176.870 -0.103 0.000 1.180 25 L CA -1.773 53.026 54.840 -0.068 0.000 0.956 25 L CB 1.579 43.630 42.059 -0.014 0.000 1.282 25 L HN 0.026 nan 8.230 nan 0.000 0.470 26 P HA -0.160 nan 4.420 nan 0.000 0.228 26 P C 0.842 177.998 177.300 -0.241 0.000 1.151 26 P CA 1.221 64.174 63.100 -0.245 0.000 0.770 26 P CB 0.133 31.643 31.700 -0.316 0.000 0.786 27 H N -1.003 118.076 119.070 0.015 0.000 2.548 27 H HA 0.122 4.678 4.556 0.001 0.000 0.265 27 H C 0.405 175.784 175.328 0.085 0.000 0.969 27 H CA 0.367 56.445 56.048 0.050 0.000 1.155 27 H CB -0.784 29.013 29.762 0.059 0.000 1.394 27 H HN 0.073 nan 8.280 nan 0.000 0.570 28 T N 2.430 117.053 114.554 0.116 0.000 2.891 28 T HA 0.032 4.382 4.350 0.001 0.000 0.296 28 T C 0.518 175.236 174.700 0.030 0.000 1.025 28 T CA 0.732 62.870 62.100 0.063 0.000 1.149 28 T CB 0.392 69.255 68.868 -0.008 0.000 1.007 28 T HN 0.181 nan 8.240 nan 0.000 0.528 29 T N 4.267 118.806 114.554 -0.025 0.000 2.824 29 T HA 0.470 4.821 4.350 0.001 0.000 0.282 29 T C -0.611 173.990 174.700 -0.165 0.000 0.993 29 T CA -0.736 61.335 62.100 -0.048 0.000 0.967 29 T CB 1.339 70.248 68.868 0.069 0.000 0.960 29 T HN 0.345 nan 8.240 nan 0.000 0.441 30 L N 4.874 126.021 121.223 -0.127 0.000 2.264 30 L HA 0.620 4.960 4.340 0.001 0.000 0.289 30 L C -1.038 175.725 176.870 -0.177 0.000 1.044 30 L CA -0.477 54.269 54.840 -0.156 0.000 0.807 30 L CB 0.068 42.052 42.059 -0.124 0.000 1.192 30 L HN 0.611 nan 8.230 nan 0.000 0.425 31 I N 4.908 125.334 120.570 -0.239 0.000 2.404 31 I HA 0.708 4.879 4.170 0.001 0.000 0.293 31 I C 0.557 176.425 176.117 -0.416 0.000 0.992 31 I CA -0.421 60.684 61.300 -0.325 0.000 1.149 31 I CB 1.746 39.530 38.000 -0.359 0.000 1.315 31 I HN 0.741 nan 8.210 nan 0.000 0.446 32 G N 4.115 112.619 108.800 -0.492 0.000 2.949 32 G HA2 0.433 4.393 3.960 0.001 0.000 0.285 32 G HA3 0.433 4.393 3.960 0.001 0.000 0.285 32 G C 0.281 174.765 174.900 -0.693 0.000 1.395 32 G CA -0.600 44.207 45.100 -0.488 0.000 0.901 32 G HN 0.567 nan 8.290 nan 0.000 0.519 33 R N -0.965 119.253 120.500 -0.469 0.000 2.083 33 R HA -0.008 4.332 4.340 0.001 0.000 0.237 33 R C 0.132 176.049 176.300 -0.639 0.000 1.137 33 R CA 1.108 56.924 56.100 -0.473 0.000 0.951 33 R CB -0.166 29.907 30.300 -0.377 0.000 0.851 33 R HN 0.458 nan 8.270 nan 0.000 0.434 34 H N -1.519 117.493 119.070 -0.097 0.000 2.717 34 H HA 0.373 4.930 4.556 0.001 0.000 0.366 34 H C -0.694 174.587 175.328 -0.078 0.000 1.132 34 H CA -1.112 54.898 56.048 -0.063 0.000 1.180 34 H CB 1.632 31.377 29.762 -0.030 0.000 1.678 34 H HN 0.169 nan 8.280 nan 0.000 0.537 35 A N 2.849 125.710 122.820 0.069 0.000 2.531 35 A HA 0.385 4.706 4.320 0.001 0.000 0.236 35 A C 0.385 177.981 177.584 0.020 0.000 1.062 35 A CA 0.464 52.511 52.037 0.016 0.000 0.760 35 A CB -0.203 18.806 19.000 0.016 0.000 0.995 35 A HN 0.851 nan 8.150 nan 0.000 0.501 36 K N -0.211 120.187 120.400 -0.003 0.000 2.842 36 K HA 0.513 4.834 4.320 0.001 0.000 0.293 36 K C -1.265 175.326 176.600 -0.014 0.000 1.068 36 K CA -0.841 55.443 56.287 -0.005 0.000 0.827 36 K CB 0.463 32.965 32.500 0.003 0.000 1.524 36 K HN 0.352 nan 8.250 nan 0.000 0.368 37 T N 1.300 115.846 114.554 -0.013 0.000 2.807 37 T HA 0.534 4.884 4.350 0.001 0.000 0.279 37 T C -0.355 174.334 174.700 -0.018 0.000 0.993 37 T CA -0.688 61.402 62.100 -0.016 0.000 0.970 37 T CB 0.511 69.371 68.868 -0.013 0.000 0.950 37 T HN 0.366 nan 8.240 nan 0.000 0.441 38 I N 2.333 122.890 120.570 -0.021 0.000 2.460 38 I HA 0.310 4.481 4.170 0.001 0.000 0.298 38 I C 0.384 176.484 176.117 -0.029 0.000 0.989 38 I CA -0.778 60.510 61.300 -0.019 0.000 1.173 38 I CB 1.907 39.898 38.000 -0.016 0.000 1.338 38 I HN 0.510 nan 8.210 nan 0.000 0.456 39 T N 5.106 119.633 114.554 -0.046 0.000 2.749 39 T HA 0.250 4.600 4.350 0.001 0.000 0.295 39 T C -0.826 173.790 174.700 -0.140 0.000 0.936 39 T CA -0.046 61.978 62.100 -0.128 0.000 1.060 39 T CB 0.240 69.023 68.868 -0.141 0.000 0.904 39 T HN 0.280 nan 8.240 nan 0.000 0.500 40 Y N 3.191 123.262 120.300 -0.382 0.000 2.393 40 Y HA 0.523 5.073 4.550 0.001 0.000 0.341 40 Y C -1.574 173.983 175.900 -0.573 0.000 0.988 40 Y CA -1.792 56.081 58.100 -0.378 0.000 1.078 40 Y CB 1.068 39.335 38.460 -0.322 0.000 1.203 40 Y HN 0.618 nan 8.280 nan 0.000 0.453 41 Y N 3.815 123.602 120.300 -0.854 0.000 2.328 41 Y HA 0.189 4.740 4.550 0.001 0.000 0.336 41 Y C 1.495 176.806 175.900 -0.980 0.000 0.960 41 Y CA -0.306 57.384 58.100 -0.684 0.000 1.134 41 Y CB 1.998 40.241 38.460 -0.361 0.000 1.166 41 Y HN 0.758 nan 8.280 nan 0.000 0.464 42 T N -0.767 113.462 114.554 -0.541 0.000 2.849 42 T HA -0.053 4.298 4.350 0.001 0.000 0.270 42 T C 0.424 175.185 174.700 0.102 0.000 1.066 42 T CA 1.012 62.985 62.100 -0.211 0.000 1.130 42 T CB -0.146 68.743 68.868 0.035 0.000 0.864 42 T HN 0.368 nan 8.240 nan 0.000 0.481 43 V N 1.004 120.950 119.914 0.053 0.000 3.098 43 V HA 0.443 4.563 4.120 0.001 0.000 0.294 43 V C -2.847 173.255 176.094 0.013 0.000 1.351 43 V CA -2.339 60.022 62.300 0.102 0.000 0.999 43 V CB 2.471 34.379 31.823 0.141 0.000 1.104 43 V HN 0.011 nan 8.190 nan 0.000 0.438 44 P HA 0.235 nan 4.420 nan 0.000 0.264 44 P C -0.068 177.071 177.300 -0.269 0.000 1.183 44 P CA 0.837 63.770 63.100 -0.279 0.000 0.763 44 P CB 0.043 31.573 31.700 -0.285 0.000 0.807 45 H N -1.585 117.349 119.070 -0.227 0.000 3.641 45 H HA -0.206 4.350 4.556 0.000 0.000 0.193 45 H C 0.629 175.932 175.328 -0.043 0.000 1.013 45 H CA 0.940 56.896 56.048 -0.154 0.000 1.212 45 H CB -2.033 27.677 29.762 -0.087 0.000 1.089 45 H HN 0.607 nan 8.280 nan 0.000 0.339 46 A N 2.596 125.469 122.820 0.089 0.000 2.448 46 A HA 0.403 4.723 4.320 0.001 0.000 0.239 46 A C -1.513 176.208 177.584 0.229 0.000 1.080 46 A CA -0.533 51.591 52.037 0.145 0.000 0.779 46 A CB 0.126 19.200 19.000 0.123 0.000 1.026 46 A HN 0.075 nan 8.150 nan 0.000 0.499 47 P HA 0.323 nan 4.420 nan 0.000 0.272 47 P C -0.333 177.021 177.300 0.090 0.000 1.223 47 P CA 0.090 63.280 63.100 0.151 0.000 0.784 47 P CB 0.537 32.287 31.700 0.083 0.000 0.923 48 A N 2.984 125.813 122.820 0.015 0.000 2.425 48 A HA 0.249 4.569 4.320 0.001 0.000 0.249 48 A C 0.069 177.528 177.584 -0.208 0.000 1.084 48 A CA 0.039 51.878 52.037 -0.330 0.000 0.781 48 A CB -0.237 18.595 19.000 -0.280 0.000 1.019 48 A HN 0.569 nan 8.150 nan 0.000 0.490 49 Q N 0.896 120.536 119.800 -0.265 0.000 2.375 49 Q HA 0.344 4.684 4.340 0.001 0.000 0.271 49 Q C -1.563 174.395 176.000 -0.070 0.000 1.074 49 Q CA -0.918 54.829 55.803 -0.093 0.000 0.808 49 Q CB 2.171 30.902 28.738 -0.013 0.000 1.327 49 Q HN 0.708 nan 8.270 nan 0.000 0.441 50 D N 1.971 122.363 120.400 -0.014 0.000 2.308 50 D HA 0.350 4.990 4.640 0.001 0.000 0.251 50 D C -0.914 175.402 176.300 0.027 0.000 1.127 50 D CA -0.018 53.977 54.000 -0.007 0.000 0.876 50 D CB 0.987 41.784 40.800 -0.006 0.000 1.176 50 D HN 0.383 nan 8.370 nan 0.000 0.446 51 I N 1.559 122.135 120.570 0.009 0.000 2.498 51 I HA 0.327 4.497 4.170 0.001 0.000 0.290 51 I C -1.146 174.960 176.117 -0.018 0.000 1.032 51 I CA -0.722 60.580 61.300 0.004 0.000 1.073 51 I CB 1.663 39.659 38.000 -0.007 0.000 1.251 51 I HN 0.006 nan 8.210 nan 0.000 0.426 52 V N 7.537 127.438 119.914 -0.021 0.000 2.546 52 V HA 0.381 4.502 4.120 0.001 0.000 0.284 52 V C -0.237 175.832 176.094 -0.041 0.000 1.050 52 V CA -0.292 61.993 62.300 -0.024 0.000 0.981 52 V CB 1.643 33.457 31.823 -0.015 0.000 0.990 52 V HN 0.543 nan 8.190 nan 0.000 0.474 53 V N 5.685 125.573 119.914 -0.044 0.000 2.495 53 V HA 0.454 4.575 4.120 0.001 0.000 0.298 53 V C 0.003 176.057 176.094 -0.066 0.000 1.031 53 V CA -0.945 61.313 62.300 -0.069 0.000 0.871 53 V CB 1.731 33.508 31.823 -0.076 0.000 0.988 53 V HN 0.768 nan 8.190 nan 0.000 0.432 54 K N 2.249 122.595 120.400 -0.090 0.000 2.138 54 K HA 0.636 4.957 4.320 0.001 0.000 0.263 54 K C 0.360 176.870 176.600 -0.150 0.000 0.965 54 K CA -0.365 55.874 56.287 -0.080 0.000 0.868 54 K CB 1.730 34.203 32.500 -0.046 0.000 1.083 54 K HN 0.921 nan 8.250 nan 0.000 0.443 55 G N 1.667 110.402 108.800 -0.108 0.000 2.503 55 G HA2 0.040 4.000 3.960 0.001 0.000 0.257 55 G HA3 0.040 4.000 3.960 0.001 0.000 0.257 55 G C 0.370 175.179 174.900 -0.152 0.000 1.214 55 G CA -0.158 44.847 45.100 -0.159 0.000 0.839 55 G HN 0.671 nan 8.290 nan 0.000 0.559 56 Y N -0.029 120.176 120.300 -0.157 0.000 2.102 56 Y HA -0.227 4.323 4.550 0.001 0.000 0.280 56 Y C 2.850 178.714 175.900 -0.060 0.000 1.178 56 Y CA 2.071 60.073 58.100 -0.163 0.000 1.146 56 Y CB -0.238 38.000 38.460 -0.370 0.000 0.968 56 Y HN 0.631 nan 8.280 nan 0.000 0.504 57 E N -0.225 120.047 120.200 0.119 0.000 2.130 57 E HA -0.224 4.126 4.350 0.001 0.000 0.196 57 E C 1.239 177.869 176.600 0.050 0.000 0.998 57 E CA 1.497 57.939 56.400 0.070 0.000 0.806 57 E CB -0.256 29.484 29.700 0.066 0.000 0.738 57 E HN 0.604 nan 8.360 nan 0.000 0.459 58 D N 0.186 120.611 120.400 0.043 0.000 2.355 58 D HA -0.005 4.636 4.640 0.001 0.000 0.218 58 D C 0.199 176.526 176.300 0.044 0.000 1.004 58 D CA 0.265 54.286 54.000 0.034 0.000 0.880 58 D CB 0.422 41.234 40.800 0.020 0.000 0.911 58 D HN -0.051 nan 8.370 nan 0.000 0.528 59 V N 1.496 121.451 119.914 0.068 0.000 2.407 59 V HA 0.159 4.279 4.120 0.001 0.000 0.278 59 V C 1.250 177.391 176.094 0.079 0.000 1.037 59 V CA 0.063 62.423 62.300 0.101 0.000 0.900 59 V CB 1.609 33.535 31.823 0.172 0.000 0.983 59 V HN 0.144 nan 8.190 nan 0.000 0.459 60 T N 0.088 114.667 114.554 0.042 0.000 3.091 60 T HA 0.210 4.560 4.350 0.001 0.000 0.277 60 T C 0.325 175.006 174.700 -0.032 0.000 0.996 60 T CA -0.454 61.654 62.100 0.014 0.000 0.897 60 T CB -0.222 68.647 68.868 0.003 0.000 1.109 60 T HN 0.666 nan 8.240 nan 0.000 0.534 61 N N 1.073 119.713 118.700 -0.101 0.000 2.545 61 N HA 0.461 5.202 4.740 0.001 0.000 0.289 61 N C -0.703 174.625 175.510 -0.304 0.000 1.279 61 N CA -0.512 52.400 53.050 -0.230 0.000 0.824 61 N CB 1.819 40.088 38.487 -0.363 0.000 1.395 61 N HN 0.242 nan 8.380 nan 0.000 0.526 62 T N -2.907 111.461 114.554 -0.310 0.000 2.937 62 T HA 0.722 5.073 4.350 0.001 0.000 0.283 62 T C -0.741 173.678 174.700 -0.468 0.000 1.012 62 T CA -0.575 61.393 62.100 -0.219 0.000 0.997 62 T CB 0.669 69.559 68.868 0.036 0.000 1.136 62 T HN 0.389 nan 8.240 nan 0.000 0.551 63 F N -0.100 119.783 119.950 -0.110 0.000 2.565 63 F HA 0.393 4.920 4.527 0.001 0.000 0.313 63 F C 0.899 176.546 175.800 -0.255 0.000 1.091 63 F CA -1.104 56.829 58.000 -0.111 0.000 0.915 63 F CB 2.058 40.992 39.000 -0.110 0.000 1.208 63 F HN 0.546 nan 8.300 nan 0.000 0.453 64 D N 0.847 121.320 120.400 0.122 0.000 2.178 64 D HA 0.001 4.642 4.640 0.001 0.000 0.202 64 D C 0.167 176.448 176.300 -0.032 0.000 0.974 64 D CA 1.444 55.502 54.000 0.096 0.000 0.841 64 D CB 0.402 41.310 40.800 0.180 0.000 0.953 64 D HN 0.033 nan 8.370 nan 0.000 0.478 65 V N 1.326 121.210 119.914 -0.049 0.000 2.638 65 V HA 0.369 4.489 4.120 0.001 0.000 0.306 65 V C -0.306 175.641 176.094 -0.245 0.000 1.052 65 V CA -0.678 61.492 62.300 -0.217 0.000 0.885 65 V CB 2.626 34.233 31.823 -0.360 0.000 0.999 65 V HN -0.122 nan 8.190 nan 0.000 0.424 66 I N 5.569 125.962 120.570 -0.295 0.000 2.410 66 I HA 0.483 4.654 4.170 0.001 0.000 0.286 66 I C -0.638 175.308 176.117 -0.284 0.000 1.009 66 I CA -0.314 60.806 61.300 -0.301 0.000 1.111 66 I CB 1.828 39.661 38.000 -0.278 0.000 1.262 66 I HN 0.440 nan 8.210 nan 0.000 0.443 67 I N 7.135 127.548 120.570 -0.261 0.000 2.297 67 I HA 0.334 4.504 4.170 0.001 0.000 0.291 67 I C -0.058 175.960 176.117 -0.164 0.000 1.033 67 I CA -0.292 60.888 61.300 -0.199 0.000 1.253 67 I CB 0.734 38.644 38.000 -0.149 0.000 1.396 67 I HN 0.365 nan 8.210 nan 0.000 0.476 68 I N 6.258 126.743 120.570 -0.142 0.000 2.315 68 I HA 0.337 4.508 4.170 0.001 0.000 0.291 68 I C 0.741 176.798 176.117 -0.100 0.000 1.006 68 I CA -0.025 61.206 61.300 -0.114 0.000 1.265 68 I CB 1.446 39.385 38.000 -0.102 0.000 1.387 68 I HN 0.681 nan 8.210 nan 0.000 0.475 69 A N 6.627 129.392 122.820 -0.092 0.000 2.616 69 A HA 0.421 4.742 4.320 0.001 0.000 0.294 69 A C 0.228 177.763 177.584 -0.082 0.000 1.091 69 A CA -0.315 51.673 52.037 -0.082 0.000 0.971 69 A CB -0.075 18.882 19.000 -0.072 0.000 1.222 69 A HN 0.521 nan 8.150 nan 0.000 0.521 70 V N -2.599 117.264 119.914 -0.085 0.000 3.336 70 V HA 0.414 4.534 4.120 0.001 0.000 0.304 70 V C 0.257 176.272 176.094 -0.132 0.000 1.073 70 V CA -1.182 61.062 62.300 -0.092 0.000 1.074 70 V CB 0.378 32.159 31.823 -0.070 0.000 1.161 70 V HN 0.342 nan 8.190 nan 0.000 0.460 71 K N 0.895 121.177 120.400 -0.197 0.000 2.319 71 K HA 0.133 4.453 4.320 0.001 0.000 0.265 71 K C 1.686 178.086 176.600 -0.333 0.000 1.000 71 K CA 0.617 56.722 56.287 -0.303 0.000 0.943 71 K CB 0.545 32.746 32.500 -0.497 0.000 0.950 71 K HN 0.992 nan 8.250 nan 0.000 0.485 72 T N -1.300 113.115 114.554 -0.231 0.000 2.759 72 T HA -0.214 4.136 4.350 0.001 0.000 0.269 72 T C 1.675 176.322 174.700 -0.088 0.000 1.042 72 T CA 1.633 63.658 62.100 -0.125 0.000 1.140 72 T CB -0.562 68.278 68.868 -0.046 0.000 0.864 72 T HN 0.762 nan 8.240 nan 0.000 0.455 73 H N 0.620 119.707 119.070 0.028 0.000 2.563 73 H HA 0.181 4.737 4.556 0.001 0.000 0.272 73 H C 1.404 176.758 175.328 0.042 0.000 1.005 73 H CA 0.607 56.680 56.048 0.042 0.000 1.171 73 H CB -0.272 29.520 29.762 0.049 0.000 1.351 73 H HN 0.498 nan 8.280 nan 0.000 0.602 74 Q N 0.342 120.054 119.800 -0.147 0.000 2.282 74 Q HA 0.103 4.444 4.340 0.001 0.000 0.206 74 Q C 1.954 177.956 176.000 0.003 0.000 0.878 74 Q CA -0.192 55.591 55.803 -0.032 0.000 0.944 74 Q CB 0.503 29.186 28.738 -0.092 0.000 1.100 74 Q HN 0.235 nan 8.270 nan 0.000 0.509 75 L N 1.247 122.465 121.223 -0.008 0.000 2.017 75 L HA -0.200 4.140 4.340 0.001 0.000 0.208 75 L C 1.363 178.263 176.870 0.050 0.000 1.073 75 L CA 1.984 56.830 54.840 0.010 0.000 0.745 75 L CB -0.237 41.818 42.059 -0.007 0.000 0.894 75 L HN 0.088 nan 8.230 nan 0.000 0.432 76 D N -0.096 120.349 120.400 0.075 0.000 2.182 76 D HA -0.165 4.475 4.640 0.001 0.000 0.201 76 D C 2.112 178.433 176.300 0.035 0.000 0.986 76 D CA 1.432 55.475 54.000 0.071 0.000 0.847 76 D CB -0.124 40.724 40.800 0.080 0.000 0.942 76 D HN 0.548 nan 8.370 nan 0.000 0.467 77 A N 0.052 122.901 122.820 0.048 0.000 2.067 77 A HA -0.020 4.301 4.320 0.001 0.000 0.217 77 A C 2.355 179.982 177.584 0.071 0.000 1.156 77 A CA 0.510 52.575 52.037 0.046 0.000 0.683 77 A CB -0.096 18.949 19.000 0.074 0.000 0.808 77 A HN 0.142 nan 8.150 nan 0.000 0.455 78 V N -0.176 119.794 119.914 0.094 0.000 2.535 78 V HA -0.156 3.964 4.120 0.001 0.000 0.246 78 V C 2.301 178.450 176.094 0.093 0.000 1.045 78 V CA 1.418 63.807 62.300 0.149 0.000 1.058 78 V CB -0.577 31.319 31.823 0.121 0.000 0.689 78 V HN 0.557 nan 8.190 nan 0.000 0.461 79 I N 0.516 121.112 120.570 0.043 0.000 2.151 79 I HA -0.213 3.957 4.170 0.001 0.000 0.243 79 I C -0.165 175.961 176.117 0.015 0.000 1.080 79 I CA 1.905 63.232 61.300 0.044 0.000 1.339 79 I CB -1.361 36.670 38.000 0.052 0.000 1.039 79 I HN 0.355 nan 8.210 nan 0.000 0.409 80 P HA -0.181 nan 4.420 nan 0.000 0.218 80 P C 1.282 178.509 177.300 -0.121 0.000 1.146 80 P CA 1.505 64.514 63.100 -0.152 0.000 0.813 80 P CB -0.223 31.299 31.700 -0.296 0.000 0.778 81 H N -1.498 117.563 119.070 -0.016 0.000 2.512 81 H HA 0.134 4.690 4.556 0.001 0.000 0.279 81 H C 1.948 177.372 175.328 0.159 0.000 0.999 81 H CA 0.641 56.718 56.048 0.047 0.000 1.283 81 H CB -0.407 29.170 29.762 -0.309 0.000 1.421 81 H HN 0.189 nan 8.280 nan 0.000 0.554 82 L N 0.724 122.052 121.223 0.175 0.000 2.127 82 L HA -0.154 4.186 4.340 0.001 0.000 0.211 82 L C 2.378 179.356 176.870 0.180 0.000 1.089 82 L CA 1.467 56.369 54.840 0.103 0.000 0.757 82 L CB -0.721 41.349 42.059 0.019 0.000 0.899 82 L HN 0.268 nan 8.230 nan 0.000 0.434 83 T N -1.775 112.828 114.554 0.081 0.000 2.833 83 T HA -0.204 4.147 4.350 0.001 0.000 0.269 83 T C 1.466 176.034 174.700 -0.220 0.000 1.054 83 T CA 1.385 63.406 62.100 -0.130 0.000 1.135 83 T CB -0.391 68.107 68.868 -0.616 0.000 0.869 83 T HN 0.309 nan 8.240 nan 0.000 0.466 84 Y N 0.429 120.810 120.300 0.135 0.000 2.517 84 Y HA 0.423 4.974 4.550 0.001 0.000 0.281 84 Y C 1.922 177.897 175.900 0.126 0.000 1.125 84 Y CA -0.119 58.051 58.100 0.115 0.000 1.283 84 Y CB -0.253 38.273 38.460 0.110 0.000 1.042 84 Y HN 0.136 nan 8.280 nan 0.000 0.547 85 L N -1.182 120.188 121.223 0.244 0.000 2.556 85 L HA 0.404 4.745 4.340 0.001 0.000 0.226 85 L C 0.894 177.844 176.870 0.132 0.000 1.089 85 L CA -0.068 54.917 54.840 0.242 0.000 0.864 85 L CB 0.162 42.371 42.059 0.250 0.000 1.067 85 L HN 0.039 nan 8.230 nan 0.000 0.477 86 A N -0.777 122.061 122.820 0.030 0.000 2.384 86 A HA 0.608 4.928 4.320 0.001 0.000 0.312 86 A C -0.788 176.796 177.584 0.000 0.000 1.113 86 A CA -0.612 51.352 52.037 -0.123 0.000 0.779 86 A CB 0.626 19.438 19.000 -0.313 0.000 1.307 86 A HN 0.241 nan 8.150 nan 0.000 0.436 87 H N -0.251 118.881 119.070 0.104 0.000 2.559 87 H HA 0.440 4.997 4.556 0.001 0.000 0.343 87 H C -0.055 175.387 175.328 0.189 0.000 1.209 87 H CA -0.496 55.625 56.048 0.121 0.000 1.287 87 H CB 1.173 30.973 29.762 0.063 0.000 1.650 87 H HN 0.631 nan 8.280 nan 0.000 0.567 88 E N 0.376 120.757 120.200 0.302 0.000 2.516 88 E HA -0.092 4.258 4.350 0.001 0.000 0.199 88 E C 0.505 177.235 176.600 0.217 0.000 1.069 88 E CA 0.544 57.099 56.400 0.257 0.000 0.876 88 E CB -0.400 29.369 29.700 0.116 0.000 0.843 88 E HN 0.666 nan 8.360 nan 0.000 0.530 89 D N -1.241 119.307 120.400 0.246 0.000 2.339 89 D HA 0.033 4.673 4.640 0.001 0.000 0.217 89 D C -0.406 175.991 176.300 0.162 0.000 1.050 89 D CA 0.251 54.374 54.000 0.205 0.000 0.856 89 D CB 0.391 41.328 40.800 0.227 0.000 0.922 89 D HN -0.024 nan 8.370 nan 0.000 0.518 90 T N 0.813 115.419 114.554 0.086 0.000 2.851 90 T HA 0.151 4.502 4.350 0.001 0.000 0.298 90 T C -0.193 174.447 174.700 -0.101 0.000 0.977 90 T CA -0.514 61.530 62.100 -0.093 0.000 1.126 90 T CB 0.905 69.588 68.868 -0.309 0.000 0.916 90 T HN -0.021 nan 8.240 nan 0.000 0.529 91 L N 6.208 127.362 121.223 -0.115 0.000 2.407 91 L HA 0.369 4.709 4.340 0.001 0.000 0.282 91 L C -0.488 176.246 176.870 -0.226 0.000 1.110 91 L CA 0.233 54.986 54.840 -0.146 0.000 0.863 91 L CB -0.366 41.598 42.059 -0.159 0.000 1.207 91 L HN 0.559 nan 8.230 nan 0.000 0.454 92 I N 6.819 127.263 120.570 -0.210 0.000 2.304 92 I HA 0.281 4.451 4.170 0.001 0.000 0.291 92 I C -0.198 175.808 176.117 -0.185 0.000 1.018 92 I CA -0.176 60.983 61.300 -0.235 0.000 1.260 92 I CB 0.649 38.492 38.000 -0.263 0.000 1.390 92 I HN 0.478 nan 8.210 nan 0.000 0.475 93 I N 7.024 127.471 120.570 -0.205 0.000 2.378 93 I HA 0.290 4.460 4.170 0.001 0.000 0.291 93 I C -0.181 175.850 176.117 -0.143 0.000 0.992 93 I CA -0.630 60.572 61.300 -0.162 0.000 1.154 93 I CB 1.616 39.508 38.000 -0.181 0.000 1.315 93 I HN 0.352 nan 8.210 nan 0.000 0.448 94 L N 6.615 127.761 121.223 -0.129 0.000 2.334 94 L HA 0.363 4.703 4.340 0.001 0.000 0.286 94 L C 0.713 177.516 176.870 -0.112 0.000 1.108 94 L CA -0.349 54.412 54.840 -0.133 0.000 0.875 94 L CB 0.657 42.614 42.059 -0.169 0.000 1.246 94 L HN 0.684 nan 8.230 nan 0.000 0.439 95 A N 4.729 127.493 122.820 -0.094 0.000 3.056 95 A HA 0.427 4.748 4.320 0.001 0.000 0.274 95 A C 0.187 177.721 177.584 -0.083 0.000 1.661 95 A CA -0.156 51.838 52.037 -0.071 0.000 1.363 95 A CB -0.115 18.860 19.000 -0.042 0.000 1.139 95 A HN 0.771 nan 8.150 nan 0.000 0.598 96 Q N 0.472 120.209 119.800 -0.105 0.000 2.456 96 Q HA 0.299 4.639 4.340 0.001 0.000 0.283 96 Q C -0.782 175.146 176.000 -0.120 0.000 1.084 96 Q CA -1.207 54.530 55.803 -0.109 0.000 0.801 96 Q CB 1.490 30.152 28.738 -0.125 0.000 1.434 96 Q HN 0.634 nan 8.270 nan 0.000 0.419 97 N N 0.217 118.856 118.700 -0.102 0.000 2.444 97 N HA 0.301 5.041 4.740 0.001 0.000 0.255 97 N C 0.549 175.985 175.510 -0.124 0.000 1.255 97 N CA 1.218 54.208 53.050 -0.099 0.000 0.933 97 N CB 0.542 38.996 38.487 -0.055 0.000 1.143 97 N HN 0.843 nan 8.380 nan 0.000 0.453 98 G N 0.231 108.953 108.800 -0.130 0.000 2.569 98 G HA2 -0.307 3.653 3.960 0.001 0.000 0.259 98 G HA3 -0.307 3.653 3.960 0.001 0.000 0.259 98 G C -1.112 173.628 174.900 -0.267 0.000 1.263 98 G CA 0.158 45.150 45.100 -0.180 0.000 0.928 98 G HN 0.643 nan 8.290 nan 0.000 0.572 99 Y N 1.412 121.359 120.300 -0.589 0.000 2.333 99 Y HA 0.563 5.113 4.550 0.001 0.000 0.324 99 Y C 0.849 176.416 175.900 -0.555 0.000 1.033 99 Y CA 0.365 58.034 58.100 -0.718 0.000 1.224 99 Y CB 0.689 38.354 38.460 -1.325 0.000 1.120 99 Y HN 0.992 nan 8.280 nan 0.000 0.457 100 G N 2.660 111.155 108.800 -0.509 0.000 2.582 100 G HA2 0.186 4.146 3.960 0.001 0.000 0.232 100 G HA3 0.186 4.146 3.960 0.001 0.000 0.232 100 G C -0.842 173.902 174.900 -0.260 0.000 1.458 100 G CA -0.783 44.151 45.100 -0.278 0.000 1.062 100 G HN 0.607 nan 8.290 nan 0.000 0.566 101 Q N 0.154 119.826 119.800 -0.212 0.000 2.835 101 Q HA 0.305 4.645 4.340 0.001 0.000 0.235 101 Q C 1.041 176.902 176.000 -0.232 0.000 1.313 101 Q CA -0.325 55.309 55.803 -0.281 0.000 1.053 101 Q CB 0.801 29.196 28.738 -0.572 0.000 1.443 101 Q HN 0.291 nan 8.270 nan 0.000 0.576 102 L N 1.431 122.518 121.223 -0.226 0.000 2.456 102 L HA -0.180 4.160 4.340 0.001 0.000 0.224 102 L C 2.214 179.067 176.870 -0.028 0.000 1.148 102 L CA 1.185 55.934 54.840 -0.152 0.000 0.825 102 L CB -0.090 41.842 42.059 -0.211 0.000 0.937 102 L HN 0.563 nan 8.230 nan 0.000 0.450 103 E N -1.487 118.698 120.200 -0.025 0.000 2.481 103 E HA -0.162 4.189 4.350 0.001 0.000 0.195 103 E C 1.219 177.902 176.600 0.137 0.000 1.047 103 E CA 0.813 57.241 56.400 0.048 0.000 0.867 103 E CB -0.411 29.321 29.700 0.053 0.000 0.858 103 E HN 0.626 nan 8.360 nan 0.000 0.513 104 H N 0.292 119.380 119.070 0.030 0.000 2.548 104 H HA 0.285 4.842 4.556 0.001 0.000 0.265 104 H C 0.250 175.601 175.328 0.037 0.000 0.969 104 H CA -0.229 55.835 56.048 0.027 0.000 1.155 104 H CB 0.486 30.261 29.762 0.021 0.000 1.394 104 H HN 0.058 nan 8.280 nan 0.000 0.570 105 I N 3.528 124.198 120.570 0.165 0.000 2.330 105 I HA 0.137 4.307 4.170 0.001 0.000 0.286 105 I C -1.967 174.268 176.117 0.197 0.000 1.025 105 I CA -1.996 59.414 61.300 0.184 0.000 1.197 105 I CB 1.610 39.695 38.000 0.141 0.000 1.358 105 I HN -0.083 nan 8.210 nan 0.000 0.467 106 P HA 0.225 nan 4.420 nan 0.000 0.228 106 P C -0.854 176.229 177.300 -0.361 0.000 1.748 106 P CA 0.262 63.296 63.100 -0.110 0.000 0.909 106 P CB -0.476 31.090 31.700 -0.223 0.000 1.882 107 F N -0.676 119.267 119.950 -0.011 0.000 2.626 107 F HA 0.377 4.904 4.527 0.001 0.000 0.311 107 F C 1.674 177.471 175.800 -0.005 0.000 1.088 107 F CA -0.924 57.068 58.000 -0.013 0.000 0.949 107 F CB 1.908 40.894 39.000 -0.024 0.000 1.322 107 F HN -0.342 nan 8.300 nan 0.000 0.461 108 K N 0.206 120.715 120.400 0.182 0.000 2.031 108 K HA 0.018 4.338 4.320 0.001 0.000 0.205 108 K C 0.047 176.704 176.600 0.096 0.000 1.049 108 K CA 1.016 57.367 56.287 0.106 0.000 0.939 108 K CB -0.018 32.533 32.500 0.084 0.000 0.717 108 K HN 0.410 nan 8.250 nan 0.000 0.438 109 N N 1.689 120.448 118.700 0.098 0.000 3.322 109 N HA 0.099 4.839 4.740 0.001 0.000 0.290 109 N C -1.206 174.312 175.510 0.014 0.000 1.297 109 N CA 0.084 53.163 53.050 0.049 0.000 1.167 109 N CB 1.143 39.653 38.487 0.037 0.000 1.434 109 N HN -0.133 nan 8.380 nan 0.000 0.526 110 V N 1.134 121.062 119.914 0.023 0.000 2.398 110 V HA 0.358 4.478 4.120 0.001 0.000 0.286 110 V C 0.023 176.104 176.094 -0.020 0.000 1.026 110 V CA -0.548 61.745 62.300 -0.011 0.000 0.868 110 V CB 1.664 33.496 31.823 0.014 0.000 0.982 110 V HN 0.429 nan 8.190 nan 0.000 0.443 111 C N 4.055 123.324 119.300 -0.051 0.000 2.482 111 C HA 0.478 4.939 4.460 0.001 0.000 0.317 111 C C -0.002 174.943 174.990 -0.075 0.000 1.197 111 C CA -0.833 58.161 59.018 -0.039 0.000 1.432 111 C CB 1.504 29.232 27.740 -0.020 0.000 2.062 111 C HN 0.898 nan 8.230 nan 0.000 0.471 112 Q N 2.446 122.200 119.800 -0.078 0.000 2.307 112 Q HA 0.575 4.915 4.340 0.001 0.000 0.259 112 Q C 0.025 175.994 176.000 -0.052 0.000 0.998 112 Q CA 0.220 55.951 55.803 -0.120 0.000 0.923 112 Q CB 0.813 29.446 28.738 -0.175 0.000 1.196 112 Q HN 0.865 nan 8.270 nan 0.000 0.416 113 A N 3.514 126.297 122.820 -0.061 0.000 2.304 113 A HA 0.574 4.895 4.320 0.001 0.000 0.271 113 A C -0.756 176.799 177.584 -0.049 0.000 1.091 113 A CA -0.623 51.399 52.037 -0.026 0.000 0.812 113 A CB 0.894 19.884 19.000 -0.016 0.000 1.056 113 A HN 0.601 nan 8.150 nan 0.000 0.489 114 V N 1.955 121.849 119.914 -0.033 0.000 2.370 114 V HA 0.363 4.484 4.120 0.001 0.000 0.283 114 V C -0.270 175.715 176.094 -0.182 0.000 1.023 114 V CA -0.431 61.800 62.300 -0.116 0.000 0.857 114 V CB 1.249 33.038 31.823 -0.056 0.000 0.985 114 V HN 0.585 nan 8.190 nan 0.000 0.443 115 V N 5.718 125.464 119.914 -0.280 0.000 2.394 115 V HA 0.413 4.533 4.120 0.001 0.000 0.282 115 V C -0.955 174.934 176.094 -0.340 0.000 1.031 115 V CA -0.563 61.620 62.300 -0.195 0.000 0.881 115 V CB 1.113 32.872 31.823 -0.107 0.000 0.982 115 V HN 0.771 nan 8.190 nan 0.000 0.451 116 Y N 5.412 125.758 120.300 0.076 0.000 2.787 116 Y HA 0.661 5.211 4.550 0.001 0.000 0.352 116 Y C -0.118 175.820 175.900 0.062 0.000 1.027 116 Y CA -0.681 57.464 58.100 0.076 0.000 1.219 116 Y CB 0.934 39.449 38.460 0.091 0.000 1.110 116 Y HN 0.460 nan 8.280 nan 0.000 0.614 117 I N 2.289 122.951 120.570 0.154 0.000 2.563 117 I HA 0.259 4.429 4.170 0.001 0.000 0.285 117 I C -0.814 175.332 176.117 0.047 0.000 1.123 117 I CA -0.629 60.730 61.300 0.097 0.000 1.059 117 I CB 1.897 39.958 38.000 0.102 0.000 1.229 117 I HN 0.328 nan 8.210 nan 0.000 0.442 118 S N 3.926 119.614 115.700 -0.021 0.000 2.475 118 S HA 0.990 5.461 4.470 0.001 0.000 0.298 118 S C -0.198 174.231 174.600 -0.285 0.000 1.119 118 S CA -0.588 57.581 58.200 -0.052 0.000 1.085 118 S CB 2.418 65.659 63.200 0.069 0.000 1.028 118 S HN 0.941 nan 8.310 nan 0.000 0.489 119 G N 0.980 109.543 108.800 -0.395 0.000 2.430 119 G HA2 0.579 4.539 3.960 0.001 0.000 0.300 119 G HA3 0.579 4.539 3.960 0.001 0.000 0.300 119 G C -2.190 172.326 174.900 -0.640 0.000 1.330 119 G CA -0.815 43.734 45.100 -0.920 0.000 0.813 119 G HN 1.034 nan 8.290 nan 0.000 0.487 120 Q N -0.587 118.839 119.800 -0.623 0.000 2.377 120 Q HA 0.634 4.975 4.340 0.001 0.000 0.279 120 Q C -1.630 174.262 176.000 -0.179 0.000 1.049 120 Q CA -1.039 54.596 55.803 -0.279 0.000 0.825 120 Q CB 2.757 31.378 28.738 -0.194 0.000 1.401 120 Q HN 0.479 nan 8.270 nan 0.000 0.404 121 K N 1.865 122.202 120.400 -0.106 0.000 2.206 121 K HA 0.398 4.719 4.320 0.001 0.000 0.264 121 K C -1.438 175.118 176.600 -0.072 0.000 0.967 121 K CA -0.519 55.728 56.287 -0.066 0.000 0.844 121 K CB 1.379 33.854 32.500 -0.041 0.000 1.099 121 K HN 0.650 nan 8.250 nan 0.000 0.441 122 K N 2.821 123.186 120.400 -0.059 0.000 2.640 122 K HA 0.289 4.609 4.320 0.001 0.000 0.245 122 K C -0.020 176.553 176.600 -0.044 0.000 0.962 122 K CA 0.132 56.377 56.287 -0.071 0.000 0.896 122 K CB 1.268 33.721 32.500 -0.077 0.000 1.147 122 K HN 0.895 nan 8.250 nan 0.000 0.445 123 G N 3.128 111.901 108.800 -0.046 0.000 2.596 123 G HA2 -0.319 3.641 3.960 0.001 0.000 0.304 123 G HA3 -0.319 3.641 3.960 0.001 0.000 0.304 123 G C 0.119 175.010 174.900 -0.016 0.000 1.189 123 G CA 0.456 45.540 45.100 -0.027 0.000 0.986 123 G HN 0.695 nan 8.290 nan 0.000 0.548 124 D N 0.794 121.189 120.400 -0.009 0.000 2.342 124 D HA 0.313 4.954 4.640 0.001 0.000 0.221 124 D C 0.493 176.793 176.300 0.001 0.000 1.101 124 D CA 0.396 54.392 54.000 -0.006 0.000 0.837 124 D CB 0.717 41.514 40.800 -0.006 0.000 0.938 124 D HN 0.282 nan 8.370 nan 0.000 0.508 125 V N 1.568 121.488 119.914 0.009 0.000 2.370 125 V HA 0.258 4.378 4.120 0.001 0.000 0.279 125 V C 0.381 176.493 176.094 0.031 0.000 1.029 125 V CA -0.700 61.622 62.300 0.036 0.000 0.870 125 V CB 2.141 34.013 31.823 0.083 0.000 0.984 125 V HN -0.227 nan 8.190 nan 0.000 0.451 126 V N 4.172 124.116 119.914 0.049 0.000 2.459 126 V HA 0.525 4.646 4.120 0.001 0.000 0.295 126 V C 0.173 176.270 176.094 0.005 0.000 1.029 126 V CA -0.212 62.117 62.300 0.047 0.000 0.874 126 V CB 2.157 34.075 31.823 0.159 0.000 0.985 126 V HN 0.978 nan 8.190 nan 0.000 0.438 127 T N 4.255 118.746 114.554 -0.105 0.000 2.815 127 T HA 0.338 4.689 4.350 0.001 0.000 0.289 127 T C -0.424 174.017 174.700 -0.431 0.000 1.000 127 T CA -0.319 61.667 62.100 -0.190 0.000 0.958 127 T CB 0.447 69.243 68.868 -0.120 0.000 0.944 127 T HN 0.750 nan 8.240 nan 0.000 0.442 128 H N 3.277 122.101 119.070 -0.409 0.000 2.629 128 H HA 0.241 4.798 4.556 0.001 0.000 0.357 128 H C -0.475 174.714 175.328 -0.232 0.000 1.121 128 H CA -0.119 55.730 56.048 -0.333 0.000 1.406 128 H CB 0.531 30.236 29.762 -0.095 0.000 1.456 128 H HN 0.484 nan 8.280 nan 0.000 0.579 129 F N 2.495 121.960 119.950 -0.808 0.000 2.479 129 F HA 0.372 4.899 4.527 0.000 0.000 0.280 129 F C 0.762 176.164 175.800 -0.663 0.000 0.982 129 F CA 0.152 57.822 58.000 -0.550 0.000 1.276 129 F CB 0.179 38.997 39.000 -0.303 0.000 1.137 129 F HN 0.394 nan 8.300 nan 0.000 0.660 130 R N 0.040 120.181 120.500 -0.598 0.000 2.663 130 R HA 0.337 4.678 4.340 0.001 0.000 0.267 130 R C -1.828 174.359 176.300 -0.188 0.000 1.038 130 R CA -0.906 55.036 56.100 -0.263 0.000 0.886 130 R CB 2.402 32.669 30.300 -0.054 0.000 1.249 130 R HN 0.023 nan 8.270 nan 0.000 0.463 131 D N 0.198 120.527 120.400 -0.119 0.000 10.737 131 D HA -0.180 4.461 4.640 0.001 0.000 0.342 131 D C -0.975 175.184 176.300 -0.234 0.000 3.138 131 D CA 0.812 54.784 54.000 -0.048 0.000 2.684 131 D CB -0.212 40.634 40.800 0.077 0.000 1.221 131 D HN 0.648 nan 8.370 nan 0.000 0.944 132 Y N -0.299 120.123 120.300 0.203 0.000 2.810 132 Y HA 0.154 4.705 4.550 0.001 0.000 0.244 132 Y C 0.569 176.543 175.900 0.123 0.000 1.092 132 Y CA -0.430 57.755 58.100 0.142 0.000 1.130 132 Y CB 0.719 39.227 38.460 0.081 0.000 1.219 132 Y HN 0.266 nan 8.280 nan 0.000 0.616 133 Q N 1.731 121.688 119.800 0.262 0.000 2.271 133 Q HA 0.673 5.013 4.340 0.001 0.000 0.258 133 Q C -1.483 174.641 176.000 0.206 0.000 0.936 133 Q CA -0.568 55.376 55.803 0.235 0.000 0.909 133 Q CB 1.150 30.042 28.738 0.257 0.000 1.253 133 Q HN 0.417 nan 8.270 nan 0.000 0.440 134 L N 4.352 125.673 121.223 0.164 0.000 2.333 134 L HA 0.598 4.939 4.340 0.001 0.000 0.280 134 L C -0.498 176.453 176.870 0.134 0.000 1.004 134 L CA -0.734 54.184 54.840 0.130 0.000 0.820 134 L CB 1.810 43.945 42.059 0.126 0.000 1.247 134 L HN 0.578 nan 8.230 nan 0.000 0.416 135 R N 4.742 125.319 120.500 0.127 0.000 2.346 135 R HA 0.788 5.129 4.340 0.001 0.000 0.311 135 R C -0.977 175.381 176.300 0.097 0.000 0.983 135 R CA -0.516 55.661 56.100 0.127 0.000 0.880 135 R CB 1.700 32.098 30.300 0.164 0.000 1.100 135 R HN 0.514 nan 8.270 nan 0.000 0.453 136 I N 0.957 121.586 120.570 0.098 0.000 2.769 136 I HA 0.173 4.343 4.170 0.001 0.000 0.298 136 I C -0.429 175.740 176.117 0.085 0.000 1.128 136 I CA -1.487 59.864 61.300 0.086 0.000 1.031 136 I CB 2.175 40.233 38.000 0.097 0.000 1.235 136 I HN 0.373 nan 8.210 nan 0.000 0.423 137 Q N 3.306 123.153 119.800 0.078 0.000 2.320 137 Q HA -0.080 4.261 4.340 0.001 0.000 0.311 137 Q C -0.463 175.580 176.000 0.072 0.000 1.083 137 Q CA 0.659 56.508 55.803 0.076 0.000 1.001 137 Q CB 0.097 28.878 28.738 0.072 0.000 1.074 137 Q HN 0.426 nan 8.270 nan 0.000 0.379 138 D N 3.107 123.548 120.400 0.068 0.000 2.458 138 D HA 0.120 4.761 4.640 0.001 0.000 0.243 138 D C -0.508 175.827 176.300 0.058 0.000 1.146 138 D CA 0.397 54.434 54.000 0.063 0.000 0.877 138 D CB 0.244 41.077 40.800 0.055 0.000 1.176 138 D HN 0.759 nan 8.370 nan 0.000 0.461 139 N N 1.314 120.049 118.700 0.059 0.000 3.441 139 N HA 0.325 5.065 4.740 0.001 0.000 0.313 139 N C -0.088 175.455 175.510 0.055 0.000 1.526 139 N CA -0.144 52.938 53.050 0.053 0.000 0.871 139 N CB 0.158 38.675 38.487 0.051 0.000 1.779 139 N HN 0.131 nan 8.380 nan 0.000 0.529 140 A N -0.152 122.699 122.820 0.051 0.000 1.874 140 A HA 0.206 4.527 4.320 0.001 0.000 0.214 140 A C 1.931 179.553 177.584 0.063 0.000 1.189 140 A CA 1.060 53.128 52.037 0.052 0.000 0.615 140 A CB -1.055 17.971 19.000 0.044 0.000 0.830 140 A HN 0.508 nan 8.150 nan 0.000 0.443 141 L N 0.168 121.429 121.223 0.064 0.000 2.046 141 L HA -0.169 4.172 4.340 0.001 0.000 0.208 141 L C 3.006 179.942 176.870 0.109 0.000 1.077 141 L CA 1.875 56.759 54.840 0.074 0.000 0.747 141 L CB -0.740 41.350 42.059 0.051 0.000 0.896 141 L HN 0.652 nan 8.230 nan 0.000 0.432 142 T N -3.011 111.607 114.554 0.106 0.000 2.904 142 T HA -0.210 4.141 4.350 0.001 0.000 0.267 142 T C 1.976 176.773 174.700 0.161 0.000 1.059 142 T CA 0.812 63.008 62.100 0.159 0.000 1.137 142 T CB -0.236 68.708 68.868 0.126 0.000 0.879 142 T HN 0.159 nan 8.240 nan 0.000 0.467 143 R N 0.932 121.494 120.500 0.105 0.000 2.081 143 R HA -0.050 4.290 4.340 0.001 0.000 0.235 143 R C 2.801 179.146 176.300 0.074 0.000 1.131 143 R CA 1.571 57.715 56.100 0.074 0.000 0.960 143 R CB -0.339 29.994 30.300 0.056 0.000 0.856 143 R HN 0.637 nan 8.270 nan 0.000 0.436 144 Q N -0.711 119.146 119.800 0.096 0.000 2.084 144 Q HA -0.211 4.129 4.340 0.001 0.000 0.202 144 Q C 1.768 177.856 176.000 0.146 0.000 0.978 144 Q CA 1.609 57.472 55.803 0.100 0.000 0.844 144 Q CB -0.194 28.603 28.738 0.099 0.000 0.898 144 Q HN 0.351 nan 8.270 nan 0.000 0.426 145 F N 1.428 121.389 119.950 0.018 0.000 2.134 145 F HA -0.140 4.387 4.527 0.001 0.000 0.299 145 F C 2.385 178.191 175.800 0.010 0.000 1.097 145 F CA 1.856 59.864 58.000 0.014 0.000 1.264 145 F CB -0.388 38.618 39.000 0.009 0.000 1.001 145 F HN 0.029 nan 8.300 nan 0.000 0.479 146 R N 0.475 120.919 120.500 -0.092 0.000 2.083 146 R HA -0.175 4.165 4.340 0.001 0.000 0.237 146 R C 2.048 178.246 176.300 -0.169 0.000 1.137 146 R CA 2.238 58.221 56.100 -0.195 0.000 0.951 146 R CB -0.619 29.648 30.300 -0.056 0.000 0.851 146 R HN 0.306 nan 8.270 nan 0.000 0.434 147 D N 0.299 120.652 120.400 -0.078 0.000 2.144 147 D HA -0.156 4.484 4.640 0.001 0.000 0.200 147 D C 1.900 178.159 176.300 -0.068 0.000 0.978 147 D CA 0.967 54.933 54.000 -0.056 0.000 0.833 147 D CB -0.020 40.771 40.800 -0.015 0.000 0.961 147 D HN 0.210 nan 8.370 nan 0.000 0.470 148 L N 0.889 122.073 121.223 -0.065 0.000 2.079 148 L HA -0.135 4.205 4.340 0.001 0.000 0.210 148 L C 2.014 178.813 176.870 -0.118 0.000 1.081 148 L CA 1.208 56.019 54.840 -0.049 0.000 0.752 148 L CB -0.025 42.055 42.059 0.036 0.000 0.896 148 L HN -0.175 nan 8.230 nan 0.000 0.433 149 V N 0.541 120.309 119.914 -0.245 0.000 3.623 149 V HA -0.127 3.994 4.120 0.001 0.000 0.271 149 V C 2.288 178.273 176.094 -0.181 0.000 1.248 149 V CA 0.980 63.115 62.300 -0.275 0.000 1.156 149 V CB -0.573 30.936 31.823 -0.524 0.000 0.870 149 V HN 0.722 nan 8.190 nan 0.000 0.453 150 Q N -0.152 119.566 119.800 -0.135 0.000 2.297 150 Q HA -0.256 4.084 4.340 0.001 0.000 0.208 150 Q C 1.127 177.075 176.000 -0.086 0.000 0.981 150 Q CA 2.116 57.860 55.803 -0.099 0.000 0.876 150 Q CB -0.245 28.450 28.738 -0.071 0.000 0.921 150 Q HN 0.486 nan 8.270 nan 0.000 0.446 151 D N 1.018 121.364 120.400 -0.089 0.000 2.333 151 D HA -0.006 4.635 4.640 0.001 0.000 0.208 151 D C 0.777 177.015 176.300 -0.103 0.000 0.984 151 D CA 0.806 54.756 54.000 -0.083 0.000 0.873 151 D CB 0.315 41.070 40.800 -0.075 0.000 0.935 151 D HN 0.414 nan 8.370 nan 0.000 0.521 152 S N -0.744 114.882 115.700 -0.125 0.000 2.652 152 S HA 0.122 4.592 4.470 0.001 0.000 0.267 152 S C 0.933 175.440 174.600 -0.155 0.000 1.201 152 S CA -0.532 57.577 58.200 -0.150 0.000 0.996 152 S CB 1.482 64.586 63.200 -0.160 0.000 1.054 152 S HN 0.027 nan 8.310 nan 0.000 0.561 153 Q N -0.762 118.911 119.800 -0.211 0.000 2.282 153 Q HA 0.281 4.621 4.340 0.001 0.000 0.206 153 Q C -0.346 175.539 176.000 -0.192 0.000 0.878 153 Q CA -0.220 55.432 55.803 -0.252 0.000 0.944 153 Q CB 0.120 28.573 28.738 -0.475 0.000 1.100 153 Q HN 0.652 nan 8.270 nan 0.000 0.509 154 I N 2.510 123.000 120.570 -0.134 0.000 2.517 154 I HA 0.011 4.182 4.170 0.001 0.000 0.285 154 I C -0.034 176.073 176.117 -0.016 0.000 1.106 154 I CA 0.229 61.516 61.300 -0.021 0.000 1.402 154 I CB 0.377 38.360 38.000 -0.028 0.000 1.399 154 I HN 0.047 nan 8.210 nan 0.000 0.535 155 D N 8.027 128.465 120.400 0.062 0.000 2.428 155 D HA 0.246 4.886 4.640 0.001 0.000 0.221 155 D C -0.300 176.034 176.300 0.057 0.000 1.123 155 D CA -0.449 53.583 54.000 0.053 0.000 0.869 155 D CB 0.626 41.487 40.800 0.103 0.000 1.032 155 D HN 0.145 nan 8.370 nan 0.000 0.506 156 I N 4.717 125.292 120.570 0.008 0.000 2.301 156 I HA 0.175 4.346 4.170 0.001 0.000 0.292 156 I C 0.016 176.160 176.117 0.046 0.000 1.046 156 I CA -0.730 60.587 61.300 0.028 0.000 1.282 156 I CB 0.994 38.975 38.000 -0.032 0.000 1.409 156 I HN 0.121 nan 8.210 nan 0.000 0.484 157 V N 7.844 127.805 119.914 0.078 0.000 2.328 157 V HA 0.353 4.473 4.120 0.001 0.000 0.278 157 V C 0.374 176.516 176.094 0.080 0.000 1.021 157 V CA -0.577 61.768 62.300 0.076 0.000 0.838 157 V CB 1.654 33.533 31.823 0.093 0.000 0.999 157 V HN 0.447 nan 8.190 nan 0.000 0.447 158 L N 4.416 125.678 121.223 0.066 0.000 2.326 158 L HA 0.616 4.956 4.340 0.001 0.000 0.278 158 L C -0.041 176.869 176.870 0.066 0.000 1.092 158 L CA -0.261 54.620 54.840 0.069 0.000 0.810 158 L CB 1.236 43.331 42.059 0.060 0.000 1.153 158 L HN 0.567 nan 8.230 nan 0.000 0.439 159 E N 0.856 121.100 120.200 0.072 0.000 2.248 159 E HA 0.484 4.835 4.350 0.001 0.000 0.267 159 E C 0.199 176.839 176.600 0.067 0.000 0.877 159 E CA -0.211 56.233 56.400 0.073 0.000 0.759 159 E CB 2.095 31.850 29.700 0.091 0.000 1.182 159 E HN 0.575 nan 8.360 nan 0.000 0.418 160 A N 4.259 127.114 122.820 0.058 0.000 1.898 160 A HA -0.057 4.263 4.320 0.001 0.000 0.216 160 A C 0.830 178.447 177.584 0.056 0.000 1.181 160 A CA 1.084 53.152 52.037 0.051 0.000 0.620 160 A CB -0.149 18.875 19.000 0.041 0.000 0.819 160 A HN 0.498 nan 8.150 nan 0.000 0.442 161 N N -0.471 118.267 118.700 0.063 0.000 2.448 161 N HA 0.277 5.017 4.740 0.001 0.000 0.279 161 N C -0.253 175.315 175.510 0.098 0.000 1.025 161 N CA -0.481 52.613 53.050 0.073 0.000 0.898 161 N CB 1.522 40.045 38.487 0.060 0.000 1.303 161 N HN 0.130 nan 8.380 nan 0.000 0.495 162 I N 2.557 123.193 120.570 0.110 0.000 3.793 162 I HA -0.011 4.159 4.170 0.001 0.000 0.315 162 I C 1.403 177.623 176.117 0.171 0.000 1.275 162 I CA 0.507 61.886 61.300 0.132 0.000 1.214 162 I CB 0.166 38.235 38.000 0.115 0.000 1.018 162 I HN 0.616 nan 8.210 nan 0.000 0.439 163 Q N 0.916 120.821 119.800 0.176 0.000 2.170 163 Q HA -0.276 4.065 4.340 0.001 0.000 0.203 163 Q C 2.108 178.312 176.000 0.339 0.000 0.976 163 Q CA 2.033 57.983 55.803 0.245 0.000 0.858 163 Q CB -0.091 28.765 28.738 0.197 0.000 0.907 163 Q HN 0.665 nan 8.270 nan 0.000 0.433 164 Q N -1.314 118.639 119.800 0.254 0.000 2.137 164 Q HA -0.041 4.300 4.340 0.001 0.000 0.198 164 Q C 1.809 178.075 176.000 0.443 0.000 0.960 164 Q CA 1.212 57.206 55.803 0.319 0.000 0.847 164 Q CB -0.258 28.600 28.738 0.200 0.000 0.915 164 Q HN 0.341 nan 8.270 nan 0.000 0.448 165 A N 1.011 124.020 122.820 0.315 0.000 1.930 165 A HA -0.093 4.227 4.320 0.001 0.000 0.217 165 A C 2.038 179.817 177.584 0.325 0.000 1.175 165 A CA 1.200 53.426 52.037 0.315 0.000 0.627 165 A CB -0.591 18.547 19.000 0.230 0.000 0.815 165 A HN 0.498 nan 8.150 nan 0.000 0.443 166 I N -2.664 118.063 120.570 0.261 0.000 2.226 166 I HA -0.283 3.887 4.170 0.001 0.000 0.245 166 I C 2.443 178.653 176.117 0.155 0.000 1.100 166 I CA 1.332 62.717 61.300 0.141 0.000 1.374 166 I CB -0.317 37.728 38.000 0.076 0.000 1.057 166 I HN 0.524 nan 8.210 nan 0.000 0.413 167 W N -0.139 121.341 121.300 0.299 0.000 2.409 167 W HA -0.212 4.449 4.660 0.001 0.000 0.299 167 W C 2.620 179.427 176.519 0.479 0.000 1.203 167 W CA 1.095 58.674 57.345 0.391 0.000 1.298 167 W CB -0.578 29.108 29.460 0.377 0.000 1.127 167 W HN 0.076 nan 8.180 nan 0.000 0.528 168 Y N 1.484 122.156 120.300 0.620 0.000 2.081 168 Y HA -0.340 4.210 4.550 0.001 0.000 0.280 168 Y C 2.584 178.612 175.900 0.213 0.000 1.163 168 Y CA 2.464 60.728 58.100 0.273 0.000 1.135 168 Y CB -0.643 37.934 38.460 0.195 0.000 0.970 168 Y HN -0.190 nan 8.280 nan 0.000 0.498 169 K N 0.085 120.665 120.400 0.299 0.000 2.097 169 K HA -0.168 4.153 4.320 0.001 0.000 0.205 169 K C 2.176 178.814 176.600 0.064 0.000 1.050 169 K CA 1.333 57.715 56.287 0.158 0.000 0.938 169 K CB -0.417 32.142 32.500 0.098 0.000 0.718 169 K HN 0.417 nan 8.250 nan 0.000 0.442 170 L N 0.847 122.102 121.223 0.054 0.000 2.021 170 L HA -0.285 4.055 4.340 0.001 0.000 0.215 170 L C 2.367 179.290 176.870 0.087 0.000 1.074 170 L CA 1.067 55.920 54.840 0.022 0.000 0.760 170 L CB -0.384 41.617 42.059 -0.097 0.000 0.889 170 L HN 0.200 nan 8.230 nan 0.000 0.433 171 L N -1.245 120.045 121.223 0.111 0.000 2.027 171 L HA -0.155 4.186 4.340 0.001 0.000 0.206 171 L C 2.398 179.275 176.870 0.011 0.000 1.074 171 L CA 1.360 56.243 54.840 0.071 0.000 0.745 171 L CB -0.791 41.270 42.059 0.004 0.000 0.898 171 L HN -0.025 nan 8.230 nan 0.000 0.433 172 V N 0.214 120.070 119.914 -0.098 0.000 2.282 172 V HA -0.349 3.771 4.120 0.001 0.000 0.249 172 V C 2.348 178.566 176.094 0.206 0.000 1.057 172 V CA 1.948 64.266 62.300 0.030 0.000 1.032 172 V CB -0.801 31.021 31.823 -0.003 0.000 0.645 172 V HN 0.482 nan 8.190 nan 0.000 0.447 173 N N -0.025 118.752 118.700 0.129 0.000 2.058 173 N HA -0.138 4.602 4.740 0.001 0.000 0.191 173 N C 1.658 177.234 175.510 0.109 0.000 1.037 173 N CA 1.456 54.573 53.050 0.111 0.000 0.848 173 N CB -0.735 37.794 38.487 0.070 0.000 1.021 173 N HN 0.413 nan 8.380 nan 0.000 0.422 174 L N 0.801 122.094 121.223 0.117 0.000 2.021 174 L HA -0.140 4.201 4.340 0.001 0.000 0.215 174 L C 1.918 178.860 176.870 0.119 0.000 1.074 174 L CA 2.234 57.149 54.840 0.124 0.000 0.760 174 L CB -1.145 41.002 42.059 0.147 0.000 0.889 174 L HN 0.206 nan 8.230 nan 0.000 0.433 175 G N -0.681 108.216 108.800 0.162 0.000 2.556 175 G HA2 -0.280 3.680 3.960 0.001 0.000 0.215 175 G HA3 -0.280 3.680 3.960 0.001 0.000 0.215 175 G C 1.532 176.416 174.900 -0.027 0.000 1.258 175 G CA 0.891 46.081 45.100 0.150 0.000 0.811 175 G HN 0.408 nan 8.290 nan 0.000 0.557 176 I N 1.385 121.825 120.570 -0.217 0.000 2.179 176 I HA -0.129 4.042 4.170 0.001 0.000 0.242 176 I C 2.372 178.389 176.117 -0.168 0.000 1.088 176 I CA 1.245 62.312 61.300 -0.389 0.000 1.357 176 I CB -0.407 37.206 38.000 -0.644 0.000 1.051 176 I HN 0.164 nan 8.210 nan 0.000 0.409 177 N N -0.252 118.408 118.700 -0.068 0.000 2.166 177 N HA -0.155 4.585 4.740 0.001 0.000 0.186 177 N C 1.887 177.383 175.510 -0.022 0.000 1.019 177 N CA 1.686 54.717 53.050 -0.030 0.000 0.856 177 N CB -0.075 38.423 38.487 0.017 0.000 0.993 177 N HN 0.360 nan 8.380 nan 0.000 0.426 178 S N 1.182 116.882 115.700 0.000 0.000 2.355 178 S HA -0.019 4.451 4.470 0.001 0.000 0.222 178 S C 2.072 176.662 174.600 -0.018 0.000 1.031 178 S CA 0.629 58.841 58.200 0.021 0.000 0.993 178 S CB -0.069 63.171 63.200 0.068 0.000 0.859 178 S HN 0.173 nan 8.310 nan 0.000 0.453 179 I N 1.939 122.479 120.570 -0.050 0.000 2.202 179 I HA -0.174 3.996 4.170 0.001 0.000 0.242 179 I C 2.847 178.897 176.117 -0.111 0.000 1.091 179 I CA 1.572 62.826 61.300 -0.077 0.000 1.368 179 I CB -0.674 37.269 38.000 -0.094 0.000 1.058 179 I HN 0.420 nan 8.210 nan 0.000 0.410 180 T N -1.325 113.141 114.554 -0.146 0.000 2.777 180 T HA -0.065 4.285 4.350 0.001 0.000 0.266 180 T C 2.004 176.651 174.700 -0.089 0.000 1.040 180 T CA 0.918 62.896 62.100 -0.203 0.000 1.141 180 T CB -0.687 67.988 68.868 -0.322 0.000 0.868 180 T HN 0.274 nan 8.240 nan 0.000 0.444 181 A N 1.815 124.610 122.820 -0.042 0.000 1.855 181 A HA 0.194 4.515 4.320 0.001 0.000 0.215 181 A C 2.501 180.038 177.584 -0.079 0.000 1.191 181 A CA 1.301 53.316 52.037 -0.037 0.000 0.613 181 A CB -0.941 18.013 19.000 -0.076 0.000 0.829 181 A HN 0.513 nan 8.150 nan 0.000 0.442 182 L N -0.762 120.412 121.223 -0.081 0.000 2.093 182 L HA -0.098 4.242 4.340 0.001 0.000 0.208 182 L C 2.718 179.517 176.870 -0.119 0.000 1.085 182 L CA 1.061 55.834 54.840 -0.111 0.000 0.755 182 L CB -0.779 41.217 42.059 -0.106 0.000 0.904 182 L HN 0.526 nan 8.230 nan 0.000 0.435 183 G N -0.852 107.889 108.800 -0.098 0.000 2.471 183 G HA2 -0.217 3.743 3.960 0.001 0.000 0.219 183 G HA3 -0.217 3.743 3.960 0.001 0.000 0.219 183 G C 0.837 175.699 174.900 -0.063 0.000 1.125 183 G CA -0.053 44.991 45.100 -0.093 0.000 0.775 183 G HN 0.311 nan 8.290 nan 0.000 0.548 184 R N -0.919 119.571 120.500 -0.016 0.000 3.422 184 R HA -0.129 4.212 4.340 0.001 0.000 0.267 184 R C -0.080 176.285 176.300 0.108 0.000 1.074 184 R CA 0.834 56.987 56.100 0.088 0.000 0.718 184 R CB -1.940 28.372 30.300 0.019 0.000 1.157 184 R HN 0.569 nan 8.270 nan 0.000 0.440 185 Q N -1.383 118.342 119.800 -0.125 0.000 2.418 185 Q HA 0.382 4.723 4.340 0.001 0.000 0.282 185 Q C 0.039 175.563 176.000 -0.794 0.000 1.044 185 Q CA -0.400 55.209 55.803 -0.324 0.000 0.813 185 Q CB 2.203 30.825 28.738 -0.193 0.000 1.428 185 Q HN 0.291 nan 8.270 nan 0.000 0.402 186 T N -2.509 111.611 114.554 -0.723 0.000 2.698 186 T HA 0.095 4.445 4.350 0.001 0.000 0.295 186 T C 1.390 175.851 174.700 -0.398 0.000 1.007 186 T CA -0.554 61.139 62.100 -0.679 0.000 0.980 186 T CB 0.233 68.870 68.868 -0.385 0.000 1.036 186 T HN 0.341 nan 8.240 nan 0.000 0.526 187 V N 1.313 121.047 119.914 -0.299 0.000 2.764 187 V HA -0.201 3.920 4.120 0.001 0.000 0.261 187 V C 3.000 178.997 176.094 -0.161 0.000 1.108 187 V CA 2.013 64.197 62.300 -0.193 0.000 1.129 187 V CB -1.871 29.895 31.823 -0.094 0.000 0.701 187 V HN 1.047 nan 8.190 nan 0.000 0.495 188 A N -0.094 122.650 122.820 -0.127 0.000 1.986 188 A HA -0.286 4.034 4.320 0.001 0.000 0.220 188 A C 2.216 179.795 177.584 -0.008 0.000 1.171 188 A CA 2.174 54.198 52.037 -0.021 0.000 0.640 188 A CB -0.642 18.376 19.000 0.029 0.000 0.811 188 A HN 0.575 nan 8.150 nan 0.000 0.451 189 I N -0.805 119.716 120.570 -0.081 0.000 2.399 189 I HA -0.248 3.922 4.170 0.001 0.000 0.254 189 I C 1.696 177.777 176.117 -0.060 0.000 1.146 189 I CA 1.217 62.477 61.300 -0.067 0.000 1.412 189 I CB -0.054 37.879 38.000 -0.112 0.000 1.076 189 I HN 0.272 nan 8.210 nan 0.000 0.432 190 M N -0.454 119.076 119.600 -0.117 0.000 2.700 190 M HA -0.138 4.343 4.480 0.001 0.000 0.249 190 M C 1.618 177.839 176.300 -0.131 0.000 1.082 190 M CA 1.049 56.272 55.300 -0.128 0.000 1.077 190 M CB -1.361 31.142 32.600 -0.161 0.000 1.477 190 M HN 0.349 nan 8.290 nan 0.000 0.529 191 H N 0.300 119.344 119.070 -0.044 0.000 2.462 191 H HA 0.109 4.666 4.556 0.001 0.000 0.292 191 H C 0.444 175.754 175.328 -0.029 0.000 1.049 191 H CA 0.456 56.484 56.048 -0.033 0.000 1.334 191 H CB 0.131 29.873 29.762 -0.034 0.000 1.404 191 H HN 0.358 nan 8.280 nan 0.000 0.544 192 N N 3.124 121.871 118.700 0.078 0.000 2.431 192 N HA -0.022 4.719 4.740 0.001 0.000 0.265 192 N C -1.599 173.920 175.510 0.015 0.000 1.184 192 N CA -0.915 52.156 53.050 0.035 0.000 0.943 192 N CB 1.411 39.905 38.487 0.012 0.000 1.080 192 N HN 0.212 nan 8.380 nan 0.000 0.477 193 P HA -0.129 nan 4.420 nan 0.000 0.216 193 P C 0.588 177.889 177.300 0.001 0.000 1.150 193 P CA 1.374 64.478 63.100 0.007 0.000 0.837 193 P CB 0.469 32.175 31.700 0.010 0.000 0.786 194 E N -0.378 119.825 120.200 0.005 0.000 2.110 194 E HA -0.115 4.235 4.350 0.001 0.000 0.193 194 E C 2.120 178.720 176.600 -0.000 0.000 0.988 194 E CA 0.795 57.199 56.400 0.007 0.000 0.804 194 E CB -0.820 28.888 29.700 0.014 0.000 0.745 194 E HN 0.196 nan 8.360 nan 0.000 0.458 195 I N 0.790 121.356 120.570 -0.008 0.000 2.252 195 I HA -0.177 3.993 4.170 0.001 0.000 0.245 195 I C 2.047 178.148 176.117 -0.026 0.000 1.102 195 I CA 1.293 62.581 61.300 -0.020 0.000 1.385 195 I CB -0.748 37.233 38.000 -0.032 0.000 1.064 195 I HN 0.129 nan 8.210 nan 0.000 0.414 196 R N 0.355 120.841 120.500 -0.024 0.000 2.096 196 R HA -0.097 4.243 4.340 0.001 0.000 0.235 196 R C 2.303 178.586 176.300 -0.027 0.000 1.127 196 R CA 1.145 57.233 56.100 -0.021 0.000 0.968 196 R CB -0.251 30.037 30.300 -0.020 0.000 0.861 196 R HN 0.325 nan 8.270 nan 0.000 0.440 197 I N 0.723 121.274 120.570 -0.031 0.000 2.202 197 I HA -0.266 3.904 4.170 0.001 0.000 0.242 197 I C 2.364 178.422 176.117 -0.099 0.000 1.091 197 I CA 0.749 62.019 61.300 -0.050 0.000 1.368 197 I CB -0.235 37.748 38.000 -0.029 0.000 1.058 197 I HN 0.118 nan 8.210 nan 0.000 0.410 198 L N 0.399 121.577 121.223 -0.076 0.000 2.042 198 L HA -0.265 4.076 4.340 0.001 0.000 0.210 198 L C 2.542 179.345 176.870 -0.111 0.000 1.076 198 L CA 1.801 56.580 54.840 -0.102 0.000 0.749 198 L CB -0.945 41.115 42.059 0.002 0.000 0.893 198 L HN 0.366 nan 8.230 nan 0.000 0.432 199 C N -0.004 119.266 119.300 -0.049 0.000 2.413 199 C HA -0.202 4.258 4.460 0.001 0.000 0.277 199 C C 3.056 178.037 174.990 -0.015 0.000 1.228 199 C CA 1.372 60.389 59.018 -0.003 0.000 1.731 199 C CB -0.853 26.910 27.740 0.038 0.000 2.042 199 C HN 0.734 nan 8.230 nan 0.000 0.468 200 R N -0.107 120.364 120.500 -0.048 0.000 2.080 200 R HA -0.161 4.179 4.340 0.001 0.000 0.236 200 R C 2.500 178.724 176.300 -0.127 0.000 1.137 200 R CA 1.932 57.990 56.100 -0.070 0.000 0.943 200 R CB -0.367 29.890 30.300 -0.072 0.000 0.846 200 R HN 0.578 nan 8.270 nan 0.000 0.431 201 Q N 0.204 119.849 119.800 -0.258 0.000 2.135 201 Q HA -0.191 4.149 4.340 0.001 0.000 0.204 201 Q C 2.106 177.910 176.000 -0.327 0.000 0.981 201 Q CA 1.194 56.715 55.803 -0.470 0.000 0.856 201 Q CB -0.303 27.748 28.738 -1.145 0.000 0.902 201 Q HN 0.301 nan 8.270 nan 0.000 0.425 202 L N 0.207 121.306 121.223 -0.208 0.000 2.109 202 L HA -0.075 4.266 4.340 0.001 0.000 0.207 202 L C 2.065 178.969 176.870 0.056 0.000 1.086 202 L CA 1.280 56.123 54.840 0.005 0.000 0.760 202 L CB -0.445 41.647 42.059 0.055 0.000 0.910 202 L HN 0.117 nan 8.230 nan 0.000 0.437 203 L N -1.388 119.850 121.223 0.026 0.000 2.141 203 L HA -0.181 4.159 4.340 0.001 0.000 0.209 203 L C 2.424 179.322 176.870 0.047 0.000 1.094 203 L CA 0.901 55.767 54.840 0.044 0.000 0.763 203 L CB -0.493 41.569 42.059 0.005 0.000 0.908 203 L HN 0.285 nan 8.230 nan 0.000 0.437 204 L N -0.548 120.685 121.223 0.017 0.000 2.093 204 L HA -0.207 4.134 4.340 0.001 0.000 0.208 204 L C 2.150 179.064 176.870 0.074 0.000 1.085 204 L CA 0.933 55.792 54.840 0.032 0.000 0.755 204 L CB -0.522 41.540 42.059 0.005 0.000 0.904 204 L HN 0.223 nan 8.230 nan 0.000 0.435 205 D N 0.155 120.617 120.400 0.103 0.000 2.097 205 D HA -0.148 4.492 4.640 0.001 0.000 0.195 205 D C 2.141 178.527 176.300 0.142 0.000 0.989 205 D CA 1.512 55.598 54.000 0.143 0.000 0.827 205 D CB -0.359 40.564 40.800 0.205 0.000 0.966 205 D HN 0.305 nan 8.370 nan 0.000 0.456 206 G N 0.038 108.940 108.800 0.171 0.000 2.440 206 G HA2 -0.289 3.671 3.960 0.001 0.000 0.218 206 G HA3 -0.289 3.671 3.960 0.001 0.000 0.218 206 G C 1.977 177.012 174.900 0.225 0.000 1.154 206 G CA 1.048 46.296 45.100 0.246 0.000 0.767 206 G HN 0.329 nan 8.290 nan 0.000 0.552 207 C N 0.038 119.440 119.300 0.171 0.000 2.401 207 C HA -0.018 4.442 4.460 0.001 0.000 0.276 207 C C 2.992 178.006 174.990 0.040 0.000 1.233 207 C CA 0.863 59.975 59.018 0.157 0.000 1.753 207 C CB -0.811 27.004 27.740 0.124 0.000 2.029 207 C HN 0.455 nan 8.230 nan 0.000 0.478 208 R N 0.044 120.559 120.500 0.025 0.000 2.115 208 R HA -0.080 4.261 4.340 0.001 0.000 0.230 208 R C 1.992 178.236 176.300 -0.094 0.000 1.111 208 R CA 1.221 57.303 56.100 -0.029 0.000 0.976 208 R CB -0.331 29.971 30.300 0.003 0.000 0.870 208 R HN 0.452 nan 8.270 nan 0.000 0.445 209 V N 0.752 120.628 119.914 -0.062 0.000 2.453 209 V HA -0.177 3.943 4.120 0.001 0.000 0.247 209 V C 2.439 178.280 176.094 -0.420 0.000 1.048 209 V CA 1.819 64.054 62.300 -0.109 0.000 1.049 209 V CB -0.634 31.238 31.823 0.083 0.000 0.672 209 V HN 0.343 nan 8.190 nan 0.000 0.457 210 A N -0.569 121.905 122.820 -0.577 0.000 1.902 210 A HA -0.281 4.040 4.320 0.001 0.000 0.217 210 A C 2.208 179.365 177.584 -0.712 0.000 1.181 210 A CA 1.944 53.352 52.037 -1.047 0.000 0.623 210 A CB -0.446 18.162 19.000 -0.653 0.000 0.818 210 A HN 0.610 nan 8.150 nan 0.000 0.443 211 Q N -0.710 118.840 119.800 -0.416 0.000 2.046 211 Q HA -0.069 4.272 4.340 0.001 0.000 0.200 211 Q C 2.404 178.184 176.000 -0.366 0.000 0.975 211 Q CA 1.378 56.986 55.803 -0.325 0.000 0.836 211 Q CB -0.407 28.219 28.738 -0.188 0.000 0.896 211 Q HN 0.670 nan 8.270 nan 0.000 0.428 212 A N 1.089 123.660 122.820 -0.414 0.000 2.024 212 A HA -0.190 4.130 4.320 0.001 0.000 0.220 212 A C 1.623 178.755 177.584 -0.753 0.000 1.164 212 A CA 1.269 52.922 52.037 -0.641 0.000 0.643 212 A CB -0.190 18.343 19.000 -0.777 0.000 0.806 212 A HN 0.209 nan 8.150 nan 0.000 0.451 213 E N -1.422 118.463 120.200 -0.525 0.000 2.465 213 E HA 0.218 4.568 4.350 0.001 0.000 0.191 213 E C 1.055 177.473 176.600 -0.304 0.000 1.053 213 E CA 0.599 56.810 56.400 -0.316 0.000 0.869 213 E CB -0.028 29.493 29.700 -0.299 0.000 0.977 213 E HN 0.785 nan 8.360 nan 0.000 0.483 214 G N 1.104 109.702 108.800 -0.337 0.000 2.141 214 G HA2 -0.245 3.715 3.960 0.001 0.000 0.231 214 G HA3 -0.245 3.715 3.960 0.001 0.000 0.231 214 G C -0.071 174.652 174.900 -0.294 0.000 0.984 214 G CA -0.146 44.801 45.100 -0.255 0.000 0.660 214 G HN 0.129 nan 8.290 nan 0.000 0.525 215 L N 0.720 121.675 121.223 -0.447 0.000 2.307 215 L HA 0.618 4.958 4.340 0.001 0.000 0.282 215 L C 1.013 177.621 176.870 -0.437 0.000 1.051 215 L CA 0.566 55.072 54.840 -0.557 0.000 0.804 215 L CB 1.234 42.679 42.059 -1.022 0.000 1.197 215 L HN 0.387 nan 8.230 nan 0.000 0.431 216 N N 3.556 122.091 118.700 -0.274 0.000 3.303 216 N HA 0.255 4.996 4.740 0.001 0.000 0.304 216 N C -0.401 175.179 175.510 0.115 0.000 1.302 216 N CA -0.260 52.740 53.050 -0.082 0.000 1.213 216 N CB -0.588 37.881 38.487 -0.029 0.000 1.481 216 N HN 0.206 nan 8.380 nan 0.000 0.546 217 F N 0.624 120.548 119.950 -0.044 0.000 2.370 217 F HA 0.715 5.242 4.527 0.001 0.000 0.324 217 F C 1.191 176.981 175.800 -0.016 0.000 1.116 217 F CA -1.531 56.465 58.000 -0.006 0.000 1.123 217 F CB 1.704 40.707 39.000 0.006 0.000 1.238 217 F HN 0.415 nan 8.300 nan 0.000 0.536 218 S N -0.198 115.614 115.700 0.188 0.000 2.705 218 S HA 0.348 4.818 4.470 0.001 0.000 0.280 218 S C 0.421 175.045 174.600 0.040 0.000 1.174 218 S CA -0.823 57.428 58.200 0.085 0.000 0.823 218 S CB 1.896 65.133 63.200 0.061 0.000 1.162 218 S HN 0.498 nan 8.310 nan 0.000 0.487 219 E N 0.426 120.637 120.200 0.020 0.000 2.171 219 E HA -0.216 4.135 4.350 0.001 0.000 0.197 219 E C 1.792 178.383 176.600 -0.014 0.000 0.997 219 E CA 1.296 57.695 56.400 -0.001 0.000 0.810 219 E CB -0.158 29.541 29.700 -0.002 0.000 0.738 219 E HN 0.649 nan 8.360 nan 0.000 0.467 220 Q N 0.648 120.444 119.800 -0.006 0.000 2.119 220 Q HA -0.117 4.224 4.340 0.001 0.000 0.201 220 Q C 1.865 177.849 176.000 -0.027 0.000 0.972 220 Q CA 1.521 57.316 55.803 -0.015 0.000 0.847 220 Q CB -0.106 28.629 28.738 -0.004 0.000 0.903 220 Q HN 0.181 nan 8.270 nan 0.000 0.433 221 T N 0.884 115.422 114.554 -0.027 0.000 2.720 221 T HA -0.108 4.243 4.350 0.001 0.000 0.268 221 T C 2.004 176.648 174.700 -0.094 0.000 1.037 221 T CA 1.524 63.586 62.100 -0.063 0.000 1.144 221 T CB -0.301 68.471 68.868 -0.160 0.000 0.864 221 T HN 0.108 nan 8.240 nan 0.000 0.444 222 V N 2.282 122.142 119.914 -0.091 0.000 2.287 222 V HA -0.190 3.931 4.120 0.001 0.000 0.248 222 V C 2.358 178.375 176.094 -0.128 0.000 1.053 222 V CA 1.773 64.006 62.300 -0.111 0.000 1.027 222 V CB -0.573 31.208 31.823 -0.069 0.000 0.646 222 V HN 0.472 nan 8.190 nan 0.000 0.447 223 D N 0.282 120.628 120.400 -0.091 0.000 2.178 223 D HA -0.148 4.492 4.640 0.001 0.000 0.201 223 D C 2.349 178.583 176.300 -0.111 0.000 0.980 223 D CA 1.998 55.942 54.000 -0.092 0.000 0.842 223 D CB -0.318 40.445 40.800 -0.061 0.000 0.948 223 D HN 0.665 nan 8.370 nan 0.000 0.472 224 T N -0.607 113.891 114.554 -0.093 0.000 2.777 224 T HA -0.070 4.280 4.350 0.001 0.000 0.266 224 T C 2.344 176.953 174.700 -0.152 0.000 1.040 224 T CA 0.514 62.568 62.100 -0.077 0.000 1.141 224 T CB -0.549 68.316 68.868 -0.005 0.000 0.868 224 T HN 0.121 nan 8.240 nan 0.000 0.444 225 I N 0.759 121.186 120.570 -0.238 0.000 2.179 225 I HA -0.128 4.042 4.170 0.001 0.000 0.242 225 I C 2.802 178.476 176.117 -0.738 0.000 1.088 225 I CA 1.251 62.251 61.300 -0.500 0.000 1.357 225 I CB -0.469 37.200 38.000 -0.550 0.000 1.051 225 I HN 0.189 nan 8.210 nan 0.000 0.409 226 M N 0.029 119.340 119.600 -0.480 0.000 2.213 226 M HA -0.145 4.335 4.480 0.001 0.000 0.263 226 M C 2.324 178.457 176.300 -0.277 0.000 1.062 226 M CA 1.738 56.821 55.300 -0.361 0.000 1.105 226 M CB -1.524 30.979 32.600 -0.161 0.000 1.385 226 M HN 0.241 nan 8.290 nan 0.000 0.417 227 T N 1.084 115.493 114.554 -0.243 0.000 2.857 227 T HA 0.012 4.363 4.350 0.001 0.000 0.266 227 T C 1.971 176.543 174.700 -0.214 0.000 1.048 227 T CA 0.835 62.829 62.100 -0.176 0.000 1.139 227 T CB -0.093 68.701 68.868 -0.122 0.000 0.874 227 T HN 0.289 nan 8.240 nan 0.000 0.455 228 I N 0.193 120.591 120.570 -0.287 0.000 2.118 228 I HA -0.253 3.918 4.170 0.001 0.000 0.241 228 I C 2.147 177.949 176.117 -0.526 0.000 1.070 228 I CA 1.781 62.889 61.300 -0.319 0.000 1.327 228 I CB -0.491 37.347 38.000 -0.270 0.000 1.034 228 I HN 0.378 nan 8.210 nan 0.000 0.405 229 Y N 0.689 120.625 120.300 -0.607 0.000 2.207 229 Y HA -0.305 4.246 4.550 0.001 0.000 0.287 229 Y C 2.800 178.392 175.900 -0.513 0.000 1.156 229 Y CA 0.564 58.203 58.100 -0.768 0.000 1.182 229 Y CB -0.358 37.891 38.460 -0.352 0.000 0.979 229 Y HN 0.290 nan 8.280 nan 0.000 0.521 230 Q N -0.266 119.438 119.800 -0.161 0.000 2.181 230 Q HA -0.154 4.186 4.340 0.001 0.000 0.205 230 Q C 2.526 178.464 176.000 -0.102 0.000 0.980 230 Q CA 1.121 56.857 55.803 -0.112 0.000 0.862 230 Q CB -0.407 28.277 28.738 -0.090 0.000 0.905 230 Q HN 0.571 nan 8.270 nan 0.000 0.429 231 G N -0.255 108.460 108.800 -0.143 0.000 2.509 231 G HA2 -0.157 3.804 3.960 0.001 0.000 0.218 231 G HA3 -0.157 3.804 3.960 0.001 0.000 0.218 231 G C 0.010 174.962 174.900 0.086 0.000 1.124 231 G CA 0.038 45.109 45.100 -0.048 0.000 0.776 231 G HN 0.146 nan 8.290 nan 0.000 0.547 232 Y N 1.867 122.171 120.300 0.008 0.000 2.425 232 Y HA 0.288 4.838 4.550 0.001 0.000 0.331 232 Y C -1.561 174.312 175.900 -0.044 0.000 1.157 232 Y CA -3.714 54.376 58.100 -0.017 0.000 1.372 232 Y CB 0.130 38.574 38.460 -0.027 0.000 1.253 232 Y HN 0.005 nan 8.280 nan 0.000 0.536 233 P HA 0.002 nan 4.420 nan 0.000 0.269 233 P C 0.188 177.492 177.300 0.006 0.000 1.209 233 P CA -0.085 63.035 63.100 0.033 0.000 0.776 233 P CB 1.164 32.864 31.700 0.000 0.000 0.876 234 D N 1.591 121.990 120.400 -0.002 0.000 2.158 234 D HA -0.180 4.461 4.640 0.001 0.000 0.197 234 D C 1.243 177.515 176.300 -0.047 0.000 0.995 234 D CA 1.667 55.657 54.000 -0.017 0.000 0.846 234 D CB -0.124 40.703 40.800 0.045 0.000 0.941 234 D HN 0.507 nan 8.370 nan 0.000 0.456 235 E N -0.417 119.759 120.200 -0.040 0.000 2.481 235 E HA 0.070 4.421 4.350 0.001 0.000 0.195 235 E C 0.805 177.364 176.600 -0.070 0.000 1.047 235 E CA -0.173 56.197 56.400 -0.049 0.000 0.867 235 E CB -0.033 29.654 29.700 -0.023 0.000 0.858 235 E HN 0.294 nan 8.360 nan 0.000 0.513 236 M N 1.166 120.711 119.600 -0.092 0.000 2.252 236 M HA 0.162 4.642 4.480 0.001 0.000 0.348 236 M C 0.444 176.631 176.300 -0.190 0.000 1.334 236 M CA 0.205 55.437 55.300 -0.113 0.000 1.071 236 M CB 0.433 32.938 32.600 -0.158 0.000 1.763 236 M HN 0.172 nan 8.290 nan 0.000 0.452 237 G N 2.644 111.374 108.800 -0.117 0.000 2.511 237 G HA2 0.646 4.606 3.960 0.001 0.000 0.316 237 G HA3 0.646 4.606 3.960 0.001 0.000 0.316 237 G C -0.707 174.112 174.900 -0.135 0.000 1.210 237 G CA -0.502 44.413 45.100 -0.307 0.000 0.969 237 G HN 0.739 nan 8.290 nan 0.000 0.492 238 T N -3.126 111.355 114.554 -0.121 0.000 2.942 238 T HA 0.475 4.825 4.350 0.001 0.000 0.289 238 T C 1.593 176.368 174.700 0.125 0.000 1.044 238 T CA 0.340 62.436 62.100 -0.006 0.000 1.023 238 T CB 1.497 70.332 68.868 -0.055 0.000 1.123 238 T HN 0.800 nan 8.240 nan 0.000 0.512 239 S N 0.940 116.732 115.700 0.154 0.000 2.399 239 S HA -0.167 4.304 4.470 0.001 0.000 0.231 239 S C 2.019 176.693 174.600 0.122 0.000 1.022 239 S CA 1.015 59.331 58.200 0.193 0.000 0.983 239 S CB -0.788 62.491 63.200 0.133 0.000 0.803 239 S HN 0.680 nan 8.310 nan 0.000 0.480 240 M N 0.066 119.703 119.600 0.061 0.000 2.200 240 M HA 0.012 4.493 4.480 0.001 0.000 0.265 240 M C 2.079 178.349 176.300 -0.050 0.000 1.066 240 M CA 1.421 56.728 55.300 0.011 0.000 1.127 240 M CB -0.262 32.342 32.600 0.006 0.000 1.379 240 M HN 0.468 nan 8.290 nan 0.000 0.420 241 Y N 0.066 120.253 120.300 -0.190 0.000 2.145 241 Y HA -0.291 4.260 4.550 0.000 0.000 0.286 241 Y C 1.593 177.290 175.900 -0.339 0.000 1.145 241 Y CA 1.785 59.703 58.100 -0.303 0.000 1.148 241 Y CB -0.792 37.429 38.460 -0.399 0.000 0.981 241 Y HN 0.215 nan 8.280 nan 0.000 0.507 242 Y N 1.114 121.199 120.300 -0.359 0.000 2.165 242 Y HA -0.234 4.317 4.550 0.000 0.000 0.286 242 Y C 2.377 178.037 175.900 -0.399 0.000 1.155 242 Y CA 1.742 59.543 58.100 -0.497 0.000 1.164 242 Y CB -0.848 37.540 38.460 -0.121 0.000 0.978 242 Y HN 0.216 nan 8.280 nan 0.000 0.513 243 D N -0.208 120.180 120.400 -0.020 0.000 2.097 243 D HA -0.186 4.455 4.640 0.001 0.000 0.195 243 D C 2.370 178.618 176.300 -0.086 0.000 0.989 243 D CA 1.240 55.251 54.000 0.017 0.000 0.827 243 D CB -0.534 40.300 40.800 0.056 0.000 0.966 243 D HN 0.325 nan 8.370 nan 0.000 0.456 244 I N 0.254 120.669 120.570 -0.258 0.000 2.315 244 I HA -0.208 3.962 4.170 0.001 0.000 0.248 244 I C 2.151 178.115 176.117 -0.255 0.000 1.117 244 I CA 0.652 61.710 61.300 -0.404 0.000 1.404 244 I CB 0.243 37.908 38.000 -0.559 0.000 1.071 244 I HN -0.152 nan 8.210 nan 0.000 0.419 245 V N 0.041 119.714 119.914 -0.401 0.000 2.548 245 V HA -0.272 3.848 4.120 0.001 0.000 0.249 245 V C 1.496 177.454 176.094 -0.228 0.000 1.055 245 V CA 1.783 63.839 62.300 -0.406 0.000 1.065 245 V CB -0.834 30.530 31.823 -0.765 0.000 0.681 245 V HN 0.501 nan 8.190 nan 0.000 0.462 246 H N -0.652 118.387 119.070 -0.052 0.000 2.524 246 H HA 0.204 4.760 4.556 0.000 0.000 0.280 246 H C 0.633 175.980 175.328 0.033 0.000 1.018 246 H CA -0.209 55.840 56.048 0.000 0.000 1.165 246 H CB 0.031 29.800 29.762 0.012 0.000 1.411 246 H HN 0.422 nan 8.280 nan 0.000 0.569 247 Q N 0.695 120.580 119.800 0.141 0.000 2.475 247 Q HA -0.204 4.137 4.340 0.001 0.000 0.280 247 Q C -0.441 175.658 176.000 0.165 0.000 1.234 247 Q CA 0.267 56.175 55.803 0.175 0.000 0.873 247 Q CB -0.726 28.067 28.738 0.093 0.000 1.256 247 Q HN 0.520 nan 8.270 nan 0.000 0.475 248 Q N -0.068 119.845 119.800 0.188 0.000 2.180 248 Q HA 0.520 4.860 4.340 0.001 0.000 0.241 248 Q C -2.126 173.968 176.000 0.157 0.000 0.970 248 Q CA -1.952 53.934 55.803 0.138 0.000 0.919 248 Q CB 0.476 29.297 28.738 0.139 0.000 1.222 248 Q HN 0.013 nan 8.270 nan 0.000 0.482 249 P HA 0.200 nan 4.420 nan 0.000 0.274 249 P C -0.449 176.852 177.300 0.002 0.000 1.246 249 P CA -0.059 62.999 63.100 -0.070 0.000 0.795 249 P CB 0.584 32.014 31.700 -0.449 0.000 1.006 250 L N 0.583 121.842 121.223 0.060 0.000 2.365 250 L HA 0.375 4.715 4.340 0.001 0.000 0.267 250 L C 1.311 178.298 176.870 0.195 0.000 1.033 250 L CA -0.644 54.267 54.840 0.117 0.000 0.802 250 L CB 0.557 42.671 42.059 0.091 0.000 1.267 250 L HN 0.314 nan 8.230 nan 0.000 0.457 251 E N 0.157 120.478 120.200 0.202 0.000 2.359 251 E HA -0.034 4.316 4.350 0.001 0.000 0.187 251 E C 1.461 178.151 176.600 0.150 0.000 1.081 251 E CA -0.083 56.435 56.400 0.196 0.000 0.929 251 E CB 0.613 30.386 29.700 0.122 0.000 1.086 251 E HN 0.522 nan 8.360 nan 0.000 0.462 252 V N 1.396 121.404 119.914 0.157 0.000 2.278 252 V HA -0.331 3.790 4.120 0.001 0.000 0.251 252 V C 1.988 178.202 176.094 0.201 0.000 1.062 252 V CA 2.028 64.436 62.300 0.180 0.000 1.038 252 V CB -0.011 31.931 31.823 0.199 0.000 0.646 252 V HN 0.253 nan 8.190 nan 0.000 0.447 253 E N 0.661 120.979 120.200 0.196 0.000 2.070 253 E HA -0.187 4.164 4.350 0.001 0.000 0.197 253 E C 2.173 178.863 176.600 0.151 0.000 1.004 253 E CA 1.787 58.296 56.400 0.182 0.000 0.805 253 E CB -0.793 29.008 29.700 0.168 0.000 0.744 253 E HN 0.737 nan 8.360 nan 0.000 0.451 254 A N -0.144 122.741 122.820 0.108 0.000 2.206 254 A HA 0.083 4.403 4.320 0.001 0.000 0.211 254 A C 1.875 179.485 177.584 0.044 0.000 1.158 254 A CA 0.407 52.473 52.037 0.047 0.000 0.761 254 A CB -0.107 18.873 19.000 -0.033 0.000 0.801 254 A HN 0.127 nan 8.150 nan 0.000 0.473 255 I N -2.556 118.073 120.570 0.097 0.000 4.987 255 I HA 0.019 4.190 4.170 0.001 0.000 0.240 255 I C 2.156 178.357 176.117 0.140 0.000 0.946 255 I CA -0.011 61.344 61.300 0.092 0.000 2.026 255 I CB -0.552 37.491 38.000 0.071 0.000 1.509 255 I HN 0.047 nan 8.210 nan 0.000 0.472 256 Q N 1.504 121.386 119.800 0.136 0.000 2.084 256 Q HA -0.091 4.249 4.340 0.001 0.000 0.202 256 Q C 2.055 178.039 176.000 -0.026 0.000 0.978 256 Q CA 1.984 57.865 55.803 0.130 0.000 0.844 256 Q CB -0.661 28.209 28.738 0.220 0.000 0.898 256 Q HN 0.677 nan 8.270 nan 0.000 0.426 257 G N -0.088 108.669 108.800 -0.071 0.000 2.421 257 G HA2 -0.290 3.671 3.960 0.001 0.000 0.216 257 G HA3 -0.290 3.671 3.960 0.001 0.000 0.216 257 G C 1.223 176.078 174.900 -0.075 0.000 1.171 257 G CA 0.682 45.581 45.100 -0.334 0.000 0.775 257 G HN 0.361 nan 8.290 nan 0.000 0.543 258 F N 1.610 121.524 119.950 -0.060 0.000 2.046 258 F HA -0.098 4.430 4.527 0.001 0.000 0.297 258 F C 2.540 178.338 175.800 -0.005 0.000 1.123 258 F CA 1.538 59.522 58.000 -0.027 0.000 1.199 258 F CB -0.386 38.587 39.000 -0.046 0.000 0.972 258 F HN 0.115 nan 8.300 nan 0.000 0.474 259 I N -0.919 119.645 120.570 -0.009 0.000 2.208 259 I HA -0.349 3.821 4.170 0.001 0.000 0.245 259 I C 2.336 178.444 176.117 -0.015 0.000 1.097 259 I CA 1.865 63.166 61.300 0.001 0.000 1.363 259 I CB -0.804 37.304 38.000 0.180 0.000 1.051 259 I HN 0.287 nan 8.210 nan 0.000 0.413 260 Y N 1.980 122.172 120.300 -0.179 0.000 2.097 260 Y HA -0.263 4.288 4.550 0.001 0.000 0.282 260 Y C 2.751 178.537 175.900 -0.189 0.000 1.152 260 Y CA 1.635 59.608 58.100 -0.213 0.000 1.136 260 Y CB -0.248 37.921 38.460 -0.486 0.000 0.975 260 Y HN -0.048 nan 8.280 nan 0.000 0.498 261 R N -0.318 120.156 120.500 -0.043 0.000 2.096 261 R HA -0.135 4.206 4.340 0.001 0.000 0.235 261 R C 2.123 178.290 176.300 -0.220 0.000 1.127 261 R CA 1.314 57.354 56.100 -0.100 0.000 0.968 261 R CB -0.212 30.070 30.300 -0.029 0.000 0.861 261 R HN 0.232 nan 8.270 nan 0.000 0.440 262 R N 0.289 120.621 120.500 -0.281 0.000 2.189 262 R HA 0.023 4.364 4.340 0.001 0.000 0.223 262 R C 1.916 178.133 176.300 -0.140 0.000 1.092 262 R CA 1.167 57.112 56.100 -0.259 0.000 0.989 262 R CB -0.522 29.594 30.300 -0.307 0.000 0.876 262 R HN 0.246 nan 8.270 nan 0.000 0.457 263 A N 0.600 123.333 122.820 -0.146 0.000 1.935 263 A HA -0.031 4.289 4.320 0.001 0.000 0.214 263 A C 2.094 179.576 177.584 -0.171 0.000 1.178 263 A CA 0.672 52.645 52.037 -0.107 0.000 0.640 263 A CB -0.106 18.817 19.000 -0.128 0.000 0.825 263 A HN 0.001 nan 8.150 nan 0.000 0.447 264 R N 0.175 120.503 120.500 -0.286 0.000 2.148 264 R HA -0.040 4.301 4.340 0.001 0.000 0.223 264 R C 1.927 178.121 176.300 -0.178 0.000 1.088 264 R CA 1.484 57.432 56.100 -0.253 0.000 0.985 264 R CB -0.504 29.608 30.300 -0.314 0.000 0.880 264 R HN 0.775 nan 8.270 nan 0.000 0.451 265 E N -0.608 119.459 120.200 -0.222 0.000 2.072 265 E HA -0.142 4.208 4.350 0.001 0.000 0.190 265 E C 0.910 177.330 176.600 -0.299 0.000 0.982 265 E CA 1.252 57.486 56.400 -0.276 0.000 0.803 265 E CB -0.102 29.374 29.700 -0.375 0.000 0.755 265 E HN 0.413 nan 8.360 nan 0.000 0.453 266 H N 0.229 119.243 119.070 -0.093 0.000 2.543 266 H HA 0.135 4.692 4.556 0.001 0.000 0.269 266 H C 0.118 175.401 175.328 -0.074 0.000 1.005 266 H CA 0.720 56.719 56.048 -0.081 0.000 1.146 266 H CB -0.647 29.061 29.762 -0.089 0.000 1.353 266 H HN 0.317 nan 8.280 nan 0.000 0.595 267 N N 0.636 119.329 118.700 -0.010 0.000 2.714 267 N HA -0.170 4.571 4.740 0.001 0.000 0.253 267 N C -0.859 174.641 175.510 -0.016 0.000 1.024 267 N CA -0.102 52.932 53.050 -0.027 0.000 0.726 267 N CB -0.874 37.602 38.487 -0.018 0.000 0.908 267 N HN 0.249 nan 8.380 nan 0.000 0.542 268 L N -0.454 120.755 121.223 -0.022 0.000 2.416 268 L HA 0.386 4.727 4.340 0.001 0.000 0.262 268 L C 0.564 177.418 176.870 -0.026 0.000 1.093 268 L CA -0.722 54.108 54.840 -0.016 0.000 0.801 268 L CB 0.741 42.796 42.059 -0.006 0.000 1.191 268 L HN 0.142 nan 8.230 nan 0.000 0.459 269 D N 0.648 121.043 120.400 -0.008 0.000 2.359 269 D HA 0.225 4.866 4.640 0.001 0.000 0.230 269 D C -0.528 175.783 176.300 0.020 0.000 1.118 269 D CA -0.199 53.799 54.000 -0.002 0.000 0.844 269 D CB 0.814 41.616 40.800 0.002 0.000 1.059 269 D HN 0.518 nan 8.370 nan 0.000 0.493 270 T N 2.104 116.671 114.554 0.022 0.000 3.410 270 T HA 0.341 4.692 4.350 0.001 0.000 0.328 270 T C -2.118 172.629 174.700 0.079 0.000 1.567 270 T CA -1.276 60.869 62.100 0.074 0.000 1.626 270 T CB 1.432 70.346 68.868 0.076 0.000 0.939 270 T HN 0.141 nan 8.240 nan 0.000 0.656 271 P HA 0.002 nan 4.420 nan 0.000 0.225 271 P C 0.581 177.824 177.300 -0.094 0.000 1.156 271 P CA 0.569 63.609 63.100 -0.100 0.000 0.787 271 P CB 0.020 31.567 31.700 -0.256 0.000 0.802 272 Y N -0.144 120.219 120.300 0.105 0.000 2.231 272 Y HA -0.022 4.528 4.550 0.001 0.000 0.294 272 Y C 2.554 178.543 175.900 0.148 0.000 1.120 272 Y CA 0.400 58.569 58.100 0.115 0.000 1.141 272 Y CB -1.406 37.111 38.460 0.095 0.000 1.022 272 Y HN -0.185 nan 8.280 nan 0.000 0.523 273 L N 0.596 122.011 121.223 0.319 0.000 2.043 273 L HA -0.241 4.099 4.340 0.001 0.000 0.212 273 L C 1.469 178.534 176.870 0.326 0.000 1.075 273 L CA 2.052 57.065 54.840 0.287 0.000 0.752 273 L CB -0.727 41.483 42.059 0.253 0.000 0.891 273 L HN 0.077 nan 8.230 nan 0.000 0.432 274 D N -1.053 119.529 120.400 0.303 0.000 2.097 274 D HA -0.197 4.443 4.640 0.001 0.000 0.195 274 D C 2.269 178.719 176.300 0.249 0.000 0.989 274 D CA 2.003 56.222 54.000 0.365 0.000 0.827 274 D CB -0.533 40.432 40.800 0.274 0.000 0.966 274 D HN 0.552 nan 8.370 nan 0.000 0.456 275 T N -0.788 113.877 114.554 0.186 0.000 2.821 275 T HA -0.114 4.236 4.350 0.001 0.000 0.267 275 T C 2.009 176.865 174.700 0.259 0.000 1.046 275 T CA 0.560 62.756 62.100 0.160 0.000 1.139 275 T CB -0.324 68.644 68.868 0.167 0.000 0.871 275 T HN -0.061 nan 8.240 nan 0.000 0.454 276 I N 0.561 121.300 120.570 0.282 0.000 2.163 276 I HA -0.044 4.126 4.170 0.001 0.000 0.243 276 I C 2.209 178.478 176.117 0.254 0.000 1.085 276 I CA 1.316 62.783 61.300 0.279 0.000 1.347 276 I CB -0.814 37.327 38.000 0.235 0.000 1.044 276 I HN 0.368 nan 8.210 nan 0.000 0.408 277 Y N 0.981 121.339 120.300 0.097 0.000 2.181 277 Y HA -0.294 4.257 4.550 0.001 0.000 0.288 277 Y C 2.824 178.687 175.900 -0.061 0.000 1.146 277 Y CA 1.624 59.719 58.100 -0.008 0.000 1.164 277 Y CB -0.776 37.602 38.460 -0.137 0.000 0.982 277 Y HN 0.336 nan 8.280 nan 0.000 0.515 278 S N -0.622 114.961 115.700 -0.194 0.000 2.383 278 S HA -0.191 4.280 4.470 0.001 0.000 0.227 278 S C 1.947 176.342 174.600 -0.342 0.000 1.026 278 S CA 1.207 59.179 58.200 -0.379 0.000 0.981 278 S CB -1.245 61.777 63.200 -0.297 0.000 0.818 278 S HN 0.321 nan 8.310 nan 0.000 0.472 279 F N 1.225 121.125 119.950 -0.084 0.000 2.186 279 F HA 0.152 4.680 4.527 0.001 0.000 0.299 279 F C 2.175 177.951 175.800 -0.040 0.000 1.090 279 F CA 0.452 58.426 58.000 -0.043 0.000 1.307 279 F CB -0.598 38.399 39.000 -0.005 0.000 1.019 279 F HN 0.215 nan 8.300 nan 0.000 0.489 280 L N -0.023 121.270 121.223 0.118 0.000 2.017 280 L HA -0.172 4.168 4.340 0.001 0.000 0.208 280 L C 2.538 179.419 176.870 0.018 0.000 1.073 280 L CA 1.544 56.429 54.840 0.075 0.000 0.745 280 L CB -1.216 40.895 42.059 0.086 0.000 0.894 280 L HN 0.023 nan 8.230 nan 0.000 0.432 281 R N 0.018 120.385 120.500 -0.223 0.000 2.083 281 R HA -0.140 4.200 4.340 0.001 0.000 0.237 281 R C 2.192 178.403 176.300 -0.149 0.000 1.137 281 R CA 1.770 57.684 56.100 -0.310 0.000 0.951 281 R CB -0.643 29.220 30.300 -0.729 0.000 0.851 281 R HN 0.317 nan 8.270 nan 0.000 0.434 282 A N -0.624 122.126 122.820 -0.118 0.000 1.978 282 A HA -0.205 4.116 4.320 0.001 0.000 0.220 282 A C 2.146 179.739 177.584 0.015 0.000 1.170 282 A CA 1.543 53.551 52.037 -0.048 0.000 0.636 282 A CB -0.925 18.055 19.000 -0.034 0.000 0.810 282 A HN 0.670 nan 8.150 nan 0.000 0.448 283 Y N -0.047 120.235 120.300 -0.031 0.000 2.200 283 Y HA -0.202 4.349 4.550 0.000 0.000 0.290 283 Y C 2.546 178.408 175.900 -0.064 0.000 1.137 283 Y CA 2.034 60.116 58.100 -0.030 0.000 1.163 283 Y CB -0.174 38.278 38.460 -0.012 0.000 0.988 283 Y HN 0.267 nan 8.280 nan 0.000 0.518 284 Q N 0.259 120.074 119.800 0.026 0.000 2.030 284 Q HA -0.234 4.106 4.340 0.001 0.000 0.204 284 Q C 2.133 178.000 176.000 -0.222 0.000 0.986 284 Q CA 1.801 57.551 55.803 -0.088 0.000 0.843 284 Q CB -0.422 28.309 28.738 -0.012 0.000 0.904 284 Q HN 0.569 nan 8.270 nan 0.000 0.420 285 Q N 0.290 119.973 119.800 -0.196 0.000 2.084 285 Q HA -0.136 4.205 4.340 0.001 0.000 0.202 285 Q C 1.783 177.540 176.000 -0.405 0.000 0.978 285 Q CA 1.390 57.025 55.803 -0.281 0.000 0.844 285 Q CB -0.649 27.997 28.738 -0.154 0.000 0.898 285 Q HN 0.388 nan 8.270 nan 0.000 0.426 286 N N 0.708 119.279 118.700 -0.216 0.000 2.120 286 N HA -0.174 4.567 4.740 0.001 0.000 0.188 286 N C 1.620 177.020 175.510 -0.183 0.000 1.024 286 N CA 1.181 54.172 53.050 -0.097 0.000 0.852 286 N CB 0.014 38.422 38.487 -0.131 0.000 1.003 286 N HN 0.115 nan 8.380 nan 0.000 0.424 287 E N -0.156 119.796 120.200 -0.413 0.000 2.110 287 E HA -0.102 4.248 4.350 0.001 0.000 0.193 287 E C 1.786 178.285 176.600 -0.168 0.000 0.988 287 E CA 1.243 57.422 56.400 -0.367 0.000 0.804 287 E CB -0.604 28.786 29.700 -0.516 0.000 0.745 287 E HN 0.513 nan 8.360 nan 0.000 0.458 288 G N -0.007 108.658 108.800 -0.225 0.000 2.422 288 G HA2 -0.220 3.740 3.960 0.001 0.000 0.218 288 G HA3 -0.220 3.740 3.960 0.001 0.000 0.218 288 G C 1.424 176.256 174.900 -0.113 0.000 1.140 288 G CA 0.633 45.621 45.100 -0.187 0.000 0.775 288 G HN 0.312 nan 8.290 nan 0.000 0.545 289 H N 0.324 119.415 119.070 0.035 0.000 2.357 289 H HA 0.045 4.601 4.556 0.001 0.000 0.301 289 H C 0.959 176.284 175.328 -0.006 0.000 1.082 289 H CA 0.843 56.906 56.048 0.026 0.000 1.342 289 H CB -0.283 29.505 29.762 0.043 0.000 1.389 289 H HN 0.379 nan 8.280 nan 0.000 0.511 290 H N 0.000 119.096 119.070 0.043 0.000 2.539 290 H HA 0.000 4.556 4.556 0.000 0.000 0.296 290 H CA 0.000 56.051 56.048 0.005 0.000 1.023 290 H CB 0.000 29.750 29.762 -0.020 0.000 1.292 290 H HN 0.000 nan 8.280 nan 0.000 0.496